(2S,3S)-2-(carbamoylamino)-3-methylpentanoic acid

• ChemBase ID: 280397
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: C(=O)(N[C@H](C(=O)O)[C@H](CC)C)N
• Canonical SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)N)CC
• InChI: InChI=1S/C7H14N2O3/c1-3-4(2)5(6(10)11)9-7(8)12/h4-5H,3H2,1-2H3,(H,10,11)(H3,8,9,12)/t4-,5-/m0/s1
• InChIKey: AXURSAQTBIXUTE-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-(carbamoylamino)-3-methylpentanoic acid
• IUPAC Traditional name: N-carbamoyl-L-isoleucine
• Synonyms: (2S,3S)-2-[(aminocarbonyl)amino]-3-methylpentanoic acid

Database IDs

• MDL Number: MFCD00057659
• PubChem SID: 180665928
• PubChem CID: 854209

CALCULATED PROPERTIES

• Acid pKa: 4.111872
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.163764
• LogD (pH = 7.4): -2.852785
• Log P: 0.23865364
• Molar Refractivity: 42.2144 cm^3
• Polarizability: 16.58832 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.41

Product Information

• Purity: 95%