(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanoic acid

• ChemBase ID: 288323
• Molecular Formular: C14H23N3O3S
• Molecular Mass: 313.41572
• Monoisotopic Mass: 313.14601261
• SMILES: CC(C)[C@@H](C(=O)O)NC(=O)N(C)Cc1csc(C(C)C)n1
• Canonical SMILES: CN(C(=O)N[C@H](C(=O)O)C(C)C)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C14H23N3O3S/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-/m0/s1
• InChIKey: OSQWRZICKAOBFA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-3-methylbutanoic acid
• Synonyms: N-[2-Isopropylthiazol-4-ylmethyl(methyl)carbamoyl]-L-valine

Database IDs

• CAS Number: 154212-61-0
• MDL Number: MFCD07369527
• PubChem SID: 180673854
• PubChem CID: 9818282

CALCULATED PROPERTIES

• Log P: 1.8370538
• Molar Refractivity: 80.3477 cm^3
• Polarizability: 31.220226 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.0349793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5221942
• LogD (pH = 7.4): -1.1090293

PROPERTIES

Product Information

• Purity: 95+%