2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid

C21H22ClNO5 — CID 78001960

IUPAC2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid
SMILESO=C(O)CC(Cc1ccccc1Cl)NC(=O)CCCc1ccccc1C(=O)O
InChIInChI=1S/C21H22ClNO5/c22-18-10-4-2-7-15(18)12-16(13-20(25)26)23-19(24)11-5-8-14-6-1-3-9-17(14)21(27)28/h1-4,6-7,9-10,16H,5,8,11-13H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyOHENAYMNFBXLQB-UHFFFAOYSA-N
MW403.86 g/mol
LogP3.56
Rot. Bonds10

About 2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid

2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid (PubChem CID 78001960) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is 2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid
PubChem CID78001960
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid
SMILESO=C(O)CC(Cc1ccccc1Cl)NC(=O)CCCc1ccccc1C(=O)O
InChIInChI=1S/C21H22ClNO5/c22-18-10-4-2-7-15(18)12-16(13-20(25)26)23-19(24)11-5-8-14-6-1-3-9-17(14)21(27)28/h1-4,6-7,9-10,16H,5,8,11-13H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyOHENAYMNFBXLQB-UHFFFAOYSA-N
XLogP3.56
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]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-[4-[[1-carboxy-3-(2-chlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]-4-fluorobenzoic acid
CID 71078610
2-[4-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutyl]benzoic acid
CID 71073718
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593
(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 53341193
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid
CID 71075026
4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607602
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203
4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 71074694
3-(octanoylamino)-4-phenylbutanoic acid
CID 67920843
2-[3-(4-methylpentan-2-ylamino)-3-oxopropyl]benzoic acid
CID 120550293

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid?
The IUPAC name of 2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid (CID 78001960) is 2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid.
What is the SMILES notation for 2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid?
The canonical SMILES for 2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid is O=C(O)CC(Cc1ccccc1Cl)NC(=O)CCCc1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid?
The InChIKey is OHENAYMNFBXLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5/c22-18-10-4-2-7-15(18)12-16(13-20(25)26)23-19(24)11-5-8-14-6-1-3-9-17(14)21(27)28/h1-4,6-7,9-10,16H,5,8,11-13H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid?
2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid has a molecular weight of 403.86 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid is sourced from PubChem (CID 78001960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).