methyl (2R)-2-[(ethoxycarbonyl)amino]-3-methylbutanoate

• ChemBase ID: 83915
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: N(C(=O)OCC)[C@@H](C(=O)OC)C(C)C
• Canonical SMILES: CCOC(=O)N[C@@H](C(=O)OC)C(C)C
• InChI: InChI=1S/C9H17NO4/c1-5-14-9(12)10-7(6(2)3)8(11)13-4/h6-7H,5H2,1-4H3,(H,10,12)/t7-/m1/s1
• InChIKey: HUXJJRFXSBQDQJ-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[(ethoxycarbonyl)amino]-3-methylbutanoate
• IUPAC Traditional name: methyl (2R)-2-[(ethoxycarbonyl)amino]-3-methylbutanoate
• Synonyms: methyl 2-[(ethoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• MDL Number: MFCD01764141
• PubChem SID: 162071031
• PubChem CID: 51667061

CALCULATED PROPERTIES

• Acid pKa: 13.442584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2496237
• LogD (pH = 7.4): 1.2496233
• Log P: 1.2496237
• Molar Refractivity: 50.078 cm^3
• Polarizability: 20.054482 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true