(2S)-2-amino-4-(cyclohexyloxy)-4-oxobutanoic acid

• ChemBase ID: 288274
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: [C@H](N)(CC(=O)OC1CCCCC1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CC(=O)OC1CCCCC1
• InChI: InChI=1S/C10H17NO4/c11-8(10(13)14)6-9(12)15-7-4-2-1-3-5-7/h7-8H,1-6,11H2,(H,13,14)/t8-/m0/s1
• InChIKey: IJAPBBOAGRLKMH-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(cyclohexyloxy)-4-oxobutanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(cyclohexyloxy)-4-oxobutanoic acid
• Synonyms: H-Asp(OcHx)-OH

Database IDs

• CAS Number: 112259-66-2
• MDL Number: MFCD00190762
• PubChem SID: 180673805
• PubChem CID: 14283862

CALCULATED PROPERTIES

• Acid pKa: 2.2084448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5354358
• LogD (pH = 7.4): -1.560042
• Log P: -1.5356112
• Molar Refractivity: 52.316 cm^3
• Polarizability: 21.29902 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%