2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid

C21H22N2O7 — CID 70041413

IUPAC2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N(Cc1ccccc1C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22N2O7/c22-18(24)11-10-17(20(27)28)23(12-15-8-4-5-9-16(15)19(25)26)21(29)30-13-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H2,22,24)(H,25,26)(H,27,28)/t17-/m0/s1
InChIKeyMJMKMSFOKLTNTO-KRWDZBQOSA-N
MW414.41 g/mol
LogP2.24
Rot. Bonds10

About 2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid

2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid (PubChem CID 70041413) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid
PubChem CID70041413
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)N(Cc1ccccc1C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22N2O7/c22-18(24)11-10-17(20(27)28)23(12-15-8-4-5-9-16(15)19(25)26)21(29)30-13-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H2,22,24)(H,25,26)(H,27,28)/t17-/m0/s1
InChIKeyMJMKMSFOKLTNTO-KRWDZBQOSA-N
XLogP2.24
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
(2S)-5-amino-2-[[[carboxy(phenylmethoxy)methyl]amino]-hydroxyamino]-5-oxopentanoic acid
CID 174960116
(2S)-5-amino-2-(dibenzylamino)-5-oxopentanoic acid
CID 67573864
2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid
CID 172808051
2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid
CID 174403193
2-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-benzylcarbamoyl]-6-nitrobenzoic acid
CID 150657430
2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid
CID 103089388
benzyl N-[(2R)-1,5-diamino-1-oxopentan-2-yl]-N-[(4-hydroxyphenyl)methyl]carbamate
CID 67793119
(2S)-5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl-[(2,4,6-trimethoxyphenyl)methyl]amino]-5-oxopentanoic acid
CID 56975817
2-(3-amino-3-oxopropyl)benzoic acid
CID 19261660
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid?
The IUPAC name of 2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid (CID 70041413) is 2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid is NC(=O)CC[C@@H](C(=O)O)N(Cc1ccccc1C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid?
The InChIKey is MJMKMSFOKLTNTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O7/c22-18(24)11-10-17(20(27)28)23(12-15-8-4-5-9-16(15)19(25)26)21(29)30-13-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H2,22,24)(H,25,26)(H,27,28)/t17-/m0/s1.
What are the key properties of 2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid?
2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid has a molecular weight of 414.41 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid is sourced from PubChem (CID 70041413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).