(2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid

C15H20N2O4 — CID 54494581

IUPAC(2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
SMILESCc1ccc(C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H20N2O4/c1-9(2)13(15(20)21)17-12(18)8-16-14(19)11-6-4-10(3)5-7-11/h4-7,9,13H,8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t13-/m0/s1
InChIKeyXYDLFGCHXFGXHJ-ZDUSSCGKSA-N
MW292.33 g/mol
LogP0.95
Rot. Bonds6

About (2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid (PubChem CID 54494581) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
PubChem CID54494581
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
SMILESCc1ccc(C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H20N2O4/c1-9(2)13(15(20)21)17-12(18)8-16-14(19)11-6-4-10(3)5-7-11/h4-7,9,13H,8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t13-/m0/s1
InChIKeyXYDLFGCHXFGXHJ-ZDUSSCGKSA-N
XLogP0.95
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]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

(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 79009373
3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 43360766
(2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid
CID 73353110
(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 92922693
(2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 107563778
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
4-methyl-N-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]benzamide
CID 46578985
N-(2-hydrazinyl-2-oxoethyl)-4-methylbenzamide
CID 17349905
N-(2-anilino-2-oxoethyl)-4-methylbenzamide
CID 4010991
2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 78480818
2-methoxy-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoic acid
CID 106108102

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid (CID 54494581) is (2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid is Cc1ccc(C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid?
The InChIKey is XYDLFGCHXFGXHJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9(2)13(15(20)21)17-12(18)8-16-14(19)11-6-4-10(3)5-7-11/h4-7,9,13H,8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid has a molecular weight of 292.33 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 54494581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).