(4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid

C20H22N2O4 — CID 67332881

IUPAC(4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(C)c(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)c1
InChIInChI=1S/C20H22N2O4/c1-12-3-4-13(2)16(11-12)14-5-7-15(8-6-14)20(26)22-17(19(21)25)9-10-18(23)24/h3-8,11,17H,9-10H2,1-2H3,(H2,21,25)(H,22,26)(H,23,24)/t17-/m0/s1
InChIKeyHVEPVSAPTTVAPP-KRWDZBQOSA-N
MW354.41 g/mol
LogP2.42
Rot. Bonds7

About (4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid (PubChem CID 67332881) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid
PubChem CID67332881
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(C)c(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)c1
InChIInChI=1S/C20H22N2O4/c1-12-3-4-13(2)16(11-12)14-5-7-15(8-6-14)20(26)22-17(19(21)25)9-10-18(23)24/h3-8,11,17H,9-10H2,1-2H3,(H2,21,25)(H,22,26)(H,23,24)/t17-/m0/s1
InChIKeyHVEPVSAPTTVAPP-KRWDZBQOSA-N
XLogP2.42
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic 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

N-[(2R)-1-amino-1-oxohexan-2-yl]-4-(2-hydroxy-5-methylphenyl)benzamide
CID 126449357
(4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid
CID 142694079
2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid
CID 60830283
(4R)-5-amino-4-[(3-chloro-4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 163908839
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
CID 61153615
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
2-[4-(2,5-dimethylphenyl)phenyl]-2-oxoacetic acid
CID 82120057
(3S)-4-amino-3-[(3-chloro-4-methylbenzoyl)amino]-4-oxobutanoic acid
CID 89468299
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67334230
2-[4-(2,5-dimethylphenyl)phenyl]acetic acid
CID 82044426
N-[(2S)-1-amino-4-hydroxy-1-oxobutan-2-yl]benzamide
CID 121216577

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid (CID 67332881) is (4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid is Cc1ccc(C)c(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)c1.
What is the InChIKey of (4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is HVEPVSAPTTVAPP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12-3-4-13(2)16(11-12)14-5-7-15(8-6-14)20(26)22-17(19(21)25)9-10-18(23)24/h3-8,11,17H,9-10H2,1-2H3,(H2,21,25)(H,22,26)(H,23,24)/t17-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[4-(2,5-dimethylphenyl)benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67332881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).