(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoic acid

• ChemBase ID: 797297
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: C(=O)([C@H](C(C)(C)C)NC(=O)OC)O
• Canonical SMILES: COC(=O)N[C@@H](C(C)(C)C)C(=O)O
• InChI: InChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1
• InChIKey: NWPRXAIYBULIEI-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoic acid
• Synonyms: (S)-2-((Methoxycarbonyl)aMino)-3,3-diMethylbutanoic acid

Database IDs

• CAS Number: 162537-11-3

CALCULATED PROPERTIES

• Acid pKa: 3.9793632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4043821
• LogD (pH = 7.4): -2.0458643
• Log P: 1.1249225
• Molar Refractivity: 44.9584 cm^3
• Polarizability: 17.99616 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%