(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-methylbutanedioic acid

• ChemBase ID: 38740
• Molecular Formular: C10H17NO6
• Molecular Mass: 247.24508
• Monoisotopic Mass: 247.10558727
• SMILES: C([C@@](C)(C(=O)O)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@](C(=O)O)(CC(=O)O)C
• InChI: InChI=1S/C10H17NO6/c1-9(2,3)17-8(16)11-10(4,7(14)15)5-6(12)13/h5H2,1-4H3,(H,11,16)(H,12,13)(H,14,15)/t10-/m0/s1
• InChIKey: WMDCRWFYQLYYCO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-methylbutanedioic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-2-methylbutanedioic acid
• Synonyms: Boc-alpha-methyl-L-aspartic acid

Database IDs

• MDL Number: MFCD02682501
• PubChem SID: 161002047
• PubChem CID: 40429707

CALCULATED PROPERTIES

• Acid pKa: 3.653571
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4015255
• LogD (pH = 7.4): -4.445022
• Log P: 0.70434004
• Molar Refractivity: 56.119 cm^3
• Polarizability: 22.317305 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false