5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid

C29H30N2O7 — CID 10229679

IUPAC5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid
SMILESO=C(O)COc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCCCCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C29H30N2O7/c32-26(33)19-38-25-15-14-21(17-23(25)29(36)37)18-24(31-27(34)22-12-5-2-6-13-22)28(35)30-16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-15,17,24H,7-8,11,16,18-19H2,(H,30,35)(H,31,34)(H,32,33)(H,36,37)/t24-/m0/s1
InChIKeyBPPFHICYGIKUNO-DEOSSOPVSA-N
MW518.57 g/mol
LogP3.33
Rot. Bonds14

About 5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid

5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid (PubChem CID 10229679) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is 5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid.

Molecular Properties

Compound Name5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid
PubChem CID10229679
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Name5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid
SMILESO=C(O)COc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCCCCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C29H30N2O7/c32-26(33)19-38-25-15-14-21(17-23(25)29(36)37)18-24(31-27(34)22-12-5-2-6-13-22)28(35)30-16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-15,17,24H,7-8,11,16,18-19H2,(H,30,35)(H,31,34)(H,32,33)(H,36,37)/t24-/m0/s1
InChIKeyBPPFHICYGIKUNO-DEOSSOPVSA-N
XLogP3.33
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(carboxymethoxy)-5-[3-oxo-3-(4-phenylbutylamino)-2-(pyridine-3-carbonylamino)propyl]benzoic acid
CID 18477032
2-(carboxymethoxy)-5-[(2S)-3-[4-(4-chlorophenyl)butylamino]-2-(furan-3-carbonylamino)-3-oxopropyl]benzoic acid
CID 56986176
5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid
CID 10119675
2-[4-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2,3-dihydro-1H-tetrazol-5-yl)phenoxy]acetic acid
CID 59897155
2-(carboxymethoxy)-5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]benzoic acid;(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]propanoic acid;methyl 5-[(2S)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(4-phenylbutylamino)propyl]-2-(2-methoxy-2-oxoethoxy)benzoate
CID 160922251
2-[2-cyano-4-[(2S)-2-(furan-3-carbonylamino)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
CID 59897148
disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride
CID 173270428
2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
CID 21132852
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
2-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 71135839

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid?
The IUPAC name of 5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid (CID 10229679) is 5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid.
What is the SMILES notation for 5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid?
The canonical SMILES for 5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid is O=C(O)COc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCCCCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid?
The InChIKey is BPPFHICYGIKUNO-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30N2O7/c32-26(33)19-38-25-15-14-21(17-23(25)29(36)37)18-24(31-27(34)22-12-5-2-6-13-22)28(35)30-16-8-7-11-20-9-3-1-4-10-20/h1-6,9-10,12-15,17,24H,7-8,11,16,18-19H2,(H,30,35)(H,31,34)(H,32,33)(H,36,37)/t24-/m0/s1.
What are the key properties of 5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid?
5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid has a molecular weight of 518.57 g/mol, XLogP of 3.33, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-benzamido-3-oxo-3-(4-phenylbutylamino)propyl]-2-(carboxymethoxy)benzoic acid is sourced from PubChem (CID 10229679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).