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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:37 UTC
Update Date2023-02-21 17:21:19 UTC
HMDB IDHMDB0031813
Secondary Accession Numbers
  • HMDB31813
Metabolite Identification
Common NameN-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid
DescriptionN-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid.
Structure
Data?1677000079
Synonyms
ValueSource
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetateGenerator
2-[(C-Hydroxycarbonimidoyl)amino]-2-(4-hydroxyphenyl)acetateHMDB
Chemical FormulaC9H10N2O4
Average Molecular Weight210.1867
Monoisotopic Molecular Weight210.064056818
IUPAC Name2-(carbamoylamino)-2-(4-hydroxyphenyl)acetic acid
Traditional Name(carbamoylamino)(4-hydroxyphenyl)acetic acid
CAS Registry Number32507-69-0
SMILES
NC(=O)NC(C(O)=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)
InChI KeyGSHIDXLOTQDUAV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-carbamoyl-alpha amino acids
Alternative Parents
Substituents
  • N-carbamoyl-alpha-amino acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carbonic acid derivative
  • Urea
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.66 g/LALOGPS
logP0.81ALOGPS
logP-0.029ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.4ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.46 m³·mol⁻¹ChemAxon
Polarizability19.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.02331661259
DarkChem[M-H]-143.07931661259
DeepCCS[M+H]+146.45730932474
DeepCCS[M-H]-144.06230932474
DeepCCS[M-2H]-177.2730932474
DeepCCS[M+Na]+152.3730932474
AllCCS[M+H]+146.132859911
AllCCS[M+H-H2O]+142.132859911
AllCCS[M+NH4]+149.832859911
AllCCS[M+Na]+150.832859911
AllCCS[M-H]-143.232859911
AllCCS[M+Na-2H]-143.632859911
AllCCS[M+HCOO]-144.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acidNC(=O)NC(C(O)=O)C1=CC=C(O)C=C13580.7Standard polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acidNC(=O)NC(C(O)=O)C1=CC=C(O)C=C12142.7Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acidNC(=O)NC(C(O)=O)C1=CC=C(O)C=C12460.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(NC(N)=O)C1=CC=C(O)C=C12222.9Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(NC(N)=O)C(=O)O)C=C12198.1Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TMS,isomer #3C[Si](C)(C)NC(=O)NC(C(=O)O)C1=CC=C(O)C=C12370.0Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TMS,isomer #4C[Si](C)(C)N(C(N)=O)C(C(=O)O)C1=CC=C(O)C=C12241.9Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(NC(N)=O)C1=CC=C(O[Si](C)(C)C)C=C12240.5Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TMS,isomer #2C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C12356.4Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N(C(N)=O)[Si](C)(C)C2172.6Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TMS,isomer #4C[Si](C)(C)NC(=O)NC(C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C12322.4Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TMS,isomer #5C[Si](C)(C)OC1=CC=C(C(C(=O)O)N(C(N)=O)[Si](C)(C)C)C=C12167.6Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TMS,isomer #6C[Si](C)(C)N(C(=O)NC(C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C2426.3Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TMS,isomer #7C[Si](C)(C)NC(=O)N(C(C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C2287.8Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #1C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C12312.9Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #1C[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C12051.4Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C(N)=O)[Si](C)(C)C2146.8Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C(N)=O)[Si](C)(C)C2058.5Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C=C12390.5Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O)C=C12185.7Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #4C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C2199.6Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #4C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C2173.2Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #5C[Si](C)(C)OC1=CC=C(C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C12342.4Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #5C[Si](C)(C)OC1=CC=C(C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C12190.7Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #6C[Si](C)(C)NC(=O)N(C(C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C2220.8Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #6C[Si](C)(C)NC(=O)N(C(C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C2147.2Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #7C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)O)C1=CC=C(O)C=C12381.5Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TMS,isomer #7C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C(=O)O)C1=CC=C(O)C=C12321.5Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C12328.0Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C12159.9Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #2C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C2217.8Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #2C[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C2150.2Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2289.1Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2344.1Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #4C[Si](C)(C)OC1=CC=C(C(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12304.4Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TMS,isomer #4C[Si](C)(C)OC1=CC=C(C(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12316.2Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2315.9Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2319.0Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(NC(N)=O)C1=CC=C(O)C=C12495.4Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(NC(N)=O)C(=O)O)C=C12498.0Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O)C1=CC=C(O)C=C12610.9Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N)=O)C(C(=O)O)C1=CC=C(O)C=C12520.9Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(NC(N)=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12780.6Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C12842.4Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N(C(N)=O)[Si](C)(C)C(C)(C)C2688.6Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12905.6Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C(C(=O)O)N(C(N)=O)[Si](C)(C)C(C)(C)C)C=C12742.9Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)NC(C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C2870.7Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C2777.4Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C13024.7Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12659.4Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(N)=O)[Si](C)(C)C(C)(C)C2861.1Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(N)=O)[Si](C)(C)C(C)(C)C2652.1Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C12987.3Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C12789.8Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C2917.6Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C2770.0Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C13102.2Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C12772.3Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2965.4Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2729.2Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)O)C1=CC=C(O)C=C13004.2Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C(=O)O)C1=CC=C(O)C=C12827.9Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C13233.5Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12926.3Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3127.5Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2913.3Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3168.2Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O)C=C1)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3043.2Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(C(C(=O)O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C13234.4Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(C(C(=O)O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12977.9Standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3404.1Semi standard non polar33892256
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3183.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-06dl-3900000000-d838cdf73628193aecb82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid GC-MS (2 TMS) - 70eV, Positivesplash10-000i-0090000000-ec0d097a5bba4872036b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 10V, Positive-QTOFsplash10-03xr-0950000000-e7ad332ca16eaadbfbb42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 20V, Positive-QTOFsplash10-00xr-0900000000-b16abbd7fa1a87313bc92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 40V, Positive-QTOFsplash10-00di-4900000000-0ffe3f916299d05375c92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 10V, Negative-QTOFsplash10-014l-3920000000-0714b8948b807ee61e572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 20V, Negative-QTOFsplash10-01bc-6900000000-cc92be340b123217da3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 40V, Negative-QTOFsplash10-0006-9200000000-a204c5d7dc95787b23982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 10V, Negative-QTOFsplash10-0a4l-2950000000-b63ba7f323ea9fd353de2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 20V, Negative-QTOFsplash10-00dl-4900000000-d1f7edd1a3ca5bafce752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 40V, Negative-QTOFsplash10-0006-9200000000-2f260bc790190e3847422021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 10V, Positive-QTOFsplash10-0gb9-0900000000-f49c1d8838f6ad96b4852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 20V, Positive-QTOFsplash10-0a4i-0900000000-195167bd25e1040d5eb22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid 40V, Positive-QTOFsplash10-0a4j-5900000000-fe8856eabf1142de025b2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008488
KNApSAcK IDNot Available
Chemspider ID503219
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound578941
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .