(3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid

C26H24ClNO5 — CID 71073851

IUPAC(3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid
SMILESCc1ccc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2Cl)cc1-c1ccccc1CC(=O)O
InChIInChI=1S/C26H24ClNO5/c1-16-10-11-19(13-22(16)21-8-4-2-6-17(21)14-24(29)30)26(33)28-20(15-25(31)32)12-18-7-3-5-9-23(18)27/h2-11,13,20H,12,14-15H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t20-/m1/s1
InChIKeyWTTBAVCMSJQZBO-HXUWFJFHSA-N
MW465.93 g/mol
LogP4.76
Rot. Bonds9

About (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid

(3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid (PubChem CID 71073851) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid
PubChem CID71073851
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Name(3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid
SMILESCc1ccc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2Cl)cc1-c1ccccc1CC(=O)O
InChIInChI=1S/C26H24ClNO5/c1-16-10-11-19(13-22(16)21-8-4-2-6-17(21)14-24(29)30)26(33)28-20(15-25(31)32)12-18-7-3-5-9-23(18)27/h2-11,13,20H,12,14-15H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t20-/m1/s1
InChIKeyWTTBAVCMSJQZBO-HXUWFJFHSA-N
XLogP4.76
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic 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

4-(2-chlorophenyl)-3-[(2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 71074694
(3S)-4-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761563
4-(2-chlorophenyl)-3-(2H-triazole-4-carbonylamino)butanoic acid
CID 71075026
2-[2-(3-chloro-2-methylphenyl)phenyl]acetic acid
CID 123817311
1-benzyl-3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]pyrazole-5-carboxylic acid
CID 71074296
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203
3-[[2-(3-chlorophenyl)acetyl]amino]-4-(2-methylphenyl)butanoic acid
CID 67361266
(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 53341193
(3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid
CID 89468299
2-[4-[[1-carboxy-3-(2-chlorophenyl)propan-2-yl]amino]-4-oxobutyl]benzoic acid
CID 78001960
N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
CID 114311152
4-(chloromethyl)-N-[1-(2-chlorophenyl)propan-2-yl]benzamide
CID 43697039

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid?
The IUPAC name of (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid (CID 71073851) is (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid.
What is the SMILES notation for (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid?
The canonical SMILES for (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid is Cc1ccc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2Cl)cc1-c1ccccc1CC(=O)O.
What is the InChIKey of (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid?
The InChIKey is WTTBAVCMSJQZBO-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-16-10-11-19(13-22(16)21-8-4-2-6-17(21)14-24(29)30)26(33)28-20(15-25(31)32)12-18-7-3-5-9-23(18)27/h2-11,13,20H,12,14-15H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t20-/m1/s1.
What are the key properties of (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid?
(3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid has a molecular weight of 465.93 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid is sourced from PubChem (CID 71073851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).