(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid

C15H22N2O3 — CID 945244

IUPAC(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c1
InChIInChI=1S/C15H22N2O3/c1-9(2)7-13(14(18)19)17-15(20)16-12-6-5-10(3)8-11(12)4/h5-6,8-9,13H,7H2,1-4H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyQICNRJNYUUUNGV-ZDUSSCGKSA-N
MW278.35 g/mol
LogP2.92
Rot. Bonds5

About (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 945244) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID945244
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c1
InChIInChI=1S/C15H22N2O3/c1-9(2)7-13(14(18)19)17-15(20)16-12-6-5-10(3)8-11(12)4/h5-6,8-9,13H,7H2,1-4H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyQICNRJNYUUUNGV-ZDUSSCGKSA-N
XLogP2.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic 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-chloro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61195183
2-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187462
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61196510
4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
CID 61181835
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548
3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187279
(2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 103586701
1-(2,4-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890301
methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 942819
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182636
(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61183786

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 945244) is (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid is Cc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is QICNRJNYUUUNGV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9(2)7-13(14(18)19)17-15(20)16-12-6-5-10(3)8-11(12)4/h5-6,8-9,13H,7H2,1-4H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 945244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).