(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid

C14H19NO3S — CID 93054892

IUPAC(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
SMILESCSc1ccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C14H19NO3S/c1-14(2,3)11(13(17)18)15-12(16)9-5-7-10(19-4)8-6-9/h5-8,11H,1-4H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyIDAJCNOWUMBMIR-NSHDSACASA-N
MW281.38 g/mol
LogP2.64
Rot. Bonds4

About (2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid

(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid (PubChem CID 93054892) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
PubChem CID93054892
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
SMILESCSc1ccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C14H19NO3S/c1-14(2,3)11(13(17)18)15-12(16)9-5-7-10(19-4)8-6-9/h5-8,11H,1-4H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyIDAJCNOWUMBMIR-NSHDSACASA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)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-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 61160949
2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 43387436
(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 55163831
2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63209855
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144757
(2S)-3,3-dimethyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 61143081
4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 62480545
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926824
2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103388

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid (CID 93054892) is (2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid is CSc1ccc(C(=O)N[C@@H](C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of (2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
The InChIKey is IDAJCNOWUMBMIR-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(2,3)11(13(17)18)15-12(16)9-5-7-10(19-4)8-6-9/h5-8,11H,1-4H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 93054892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).