Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 10:41:30 UTC |
---|
Update Date | 2021-09-26 23:05:27 UTC |
---|
HMDB ID | HMDB0252709 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA |
---|
Description | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-4-[2(r)-amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(l)-leucine, tfa is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | CC(C)CC(NC(=O)C1=C(C=C(NCC([NH3+])CS)C=C1)C1=CC=CC2=CC=CC=C12)C([O-])=O InChI=1S/C26H31N3O3S/c1-16(2)12-24(26(31)32)29-25(30)22-11-10-19(28-14-18(27)15-33)13-23(22)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,13,16,18,24,28,33H,12,14-15,27H2,1-2H3,(H,29,30)(H,31,32) |
---|
Synonyms | Not Available |
---|
Chemical Formula | C26H31N3O3S |
---|
Average Molecular Weight | 465.61 |
---|
Monoisotopic Molecular Weight | 465.208613044 |
---|
IUPAC Name | 2-({4-[(2-azaniumyl-3-sulfanylpropyl)amino]-2-(naphthalen-1-yl)phenyl}formamido)-4-methylpentanoate |
---|
Traditional Name | 2-({4-[(2-ammonio-3-sulfanylpropyl)amino]-2-(naphthalen-1-yl)phenyl}formamido)-4-methylpentanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)CC(NC(=O)C1=C(C=C(NCC([NH3+])CS)C=C1)C1=CC=CC2=CC=CC=C12)C([O-])=O |
---|
InChI Identifier | InChI=1S/C26H31N3O3S/c1-16(2)12-24(26(31)32)29-25(30)22-11-10-19(28-14-18(27)15-33)13-23(22)21-9-5-7-17-6-3-4-8-20(17)21/h3-11,13,16,18,24,28,33H,12,14-15,27H2,1-2H3,(H,29,30)(H,31,32) |
---|
InChI Key | PKMVDYSKPDHRLR-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | Leucine and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Leucine or derivatives
- Hippuric acid or derivatives
- Hippuric acid
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Aminobenzamide
- Aminobenzoic acid or derivatives
- Naphthalene
- Benzamide
- Benzoic acid or derivatives
- Benzoyl
- Phenylalkylamine
- Aniline or substituted anilines
- Secondary aliphatic/aromatic amine
- Monocyclic benzene moiety
- Benzenoid
- Quaternary ammonium salt
- Amino acid
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid salt
- Alkylthiol
- Secondary amine
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organic zwitterion
- Organosulfur compound
- Carbonyl group
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Organic salt
- Amine
- Primary aliphatic amine
- Organic oxygen compound
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
---|
DeepCCS | [M-2H]- | 235.95 | 30932474 | DeepCCS | [M+Na]+ | 211.353 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TMS,isomer #1 | CC(C)CC(NC(=O)C1=CC=C(NCC([NH3+])CS[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 3955.2 | Semi standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TMS,isomer #1 | CC(C)CC(NC(=O)C1=CC=C(NCC([NH3+])CS[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 4118.6 | Standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TMS,isomer #1 | CC(C)CC(NC(=O)C1=CC=C(NCC([NH3+])CS[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 5196.2 | Standard polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TMS,isomer #2 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(NCC([NH3+])CS)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 3816.7 | Semi standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TMS,isomer #2 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(NCC([NH3+])CS)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 3900.4 | Standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TMS,isomer #2 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(NCC([NH3+])CS)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 5083.7 | Standard polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TMS,isomer #3 | CC(C)CC(NC(=O)C1=CC=C(N(CC([NH3+])CS)[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 3812.1 | Semi standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TMS,isomer #3 | CC(C)CC(NC(=O)C1=CC=C(N(CC([NH3+])CS)[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 3955.2 | Standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TMS,isomer #3 | CC(C)CC(NC(=O)C1=CC=C(N(CC([NH3+])CS)[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 5012.3 | Standard polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TMS,isomer #1 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(NCC([NH3+])CS[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 3852.2 | Semi standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TMS,isomer #1 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(NCC([NH3+])CS[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 4045.1 | Standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TMS,isomer #1 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(NCC([NH3+])CS[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 4856.2 | Standard polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TMS,isomer #2 | CC(C)CC(NC(=O)C1=CC=C(N(CC([NH3+])CS[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 3851.4 | Semi standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TMS,isomer #2 | CC(C)CC(NC(=O)C1=CC=C(N(CC([NH3+])CS[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 4119.5 | Standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TMS,isomer #2 | CC(C)CC(NC(=O)C1=CC=C(N(CC([NH3+])CS[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 4800.8 | Standard polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TMS,isomer #3 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(N(CC([NH3+])CS)[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 3699.4 | Semi standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TMS,isomer #3 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(N(CC([NH3+])CS)[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 3917.8 | Standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TMS,isomer #3 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(N(CC([NH3+])CS)[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 4742.4 | Standard polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,3TMS,isomer #1 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(N(CC([NH3+])CS[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 3782.9 | Semi standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,3TMS,isomer #1 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(N(CC([NH3+])CS[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 4051.2 | Standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,3TMS,isomer #1 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(N(CC([NH3+])CS[Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 4524.3 | Standard polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TBDMS,isomer #1 | CC(C)CC(NC(=O)C1=CC=C(NCC([NH3+])CS[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 4211.7 | Semi standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TBDMS,isomer #1 | CC(C)CC(NC(=O)C1=CC=C(NCC([NH3+])CS[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 4330.4 | Standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TBDMS,isomer #1 | CC(C)CC(NC(=O)C1=CC=C(NCC([NH3+])CS[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 5171.2 | Standard polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TBDMS,isomer #2 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(NCC([NH3+])CS)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 4085.4 | Semi standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TBDMS,isomer #2 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(NCC([NH3+])CS)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 4127.8 | Standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TBDMS,isomer #2 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(NCC([NH3+])CS)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 5068.4 | Standard polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TBDMS,isomer #3 | CC(C)CC(NC(=O)C1=CC=C(N(CC([NH3+])CS)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 4064.8 | Semi standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TBDMS,isomer #3 | CC(C)CC(NC(=O)C1=CC=C(N(CC([NH3+])CS)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 4141.2 | Standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,1TBDMS,isomer #3 | CC(C)CC(NC(=O)C1=CC=C(N(CC([NH3+])CS)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 5030.0 | Standard polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TBDMS,isomer #1 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(NCC([NH3+])CS[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 4351.6 | Semi standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TBDMS,isomer #1 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(NCC([NH3+])CS[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 4463.0 | Standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TBDMS,isomer #1 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(NCC([NH3+])CS[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 4846.6 | Standard polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TBDMS,isomer #2 | CC(C)CC(NC(=O)C1=CC=C(N(CC([NH3+])CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 4334.5 | Semi standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TBDMS,isomer #2 | CC(C)CC(NC(=O)C1=CC=C(N(CC([NH3+])CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 4479.1 | Standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TBDMS,isomer #2 | CC(C)CC(NC(=O)C1=CC=C(N(CC([NH3+])CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)C(=O)[O-] | 4816.0 | Standard polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TBDMS,isomer #3 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(N(CC([NH3+])CS)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 4161.7 | Semi standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TBDMS,isomer #3 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(N(CC([NH3+])CS)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 4309.9 | Standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,2TBDMS,isomer #3 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(N(CC([NH3+])CS)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 4795.0 | Standard polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,3TBDMS,isomer #1 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(N(CC([NH3+])CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 4456.9 | Semi standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,3TBDMS,isomer #1 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(N(CC([NH3+])CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 4611.2 | Standard non polar | 33892256 | N-4-[2(R)-Amino-3-mercaptopropyl]amino-2-naphthylbenzoyl-(L)-leucine, TFA,3TBDMS,isomer #1 | CC(C)CC(C(=O)[O-])N(C(=O)C1=CC=C(N(CC([NH3+])CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 4575.0 | Standard polar | 33892256 |
| Show more...
---|