2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanedioic acid

• ChemBase ID: 38749
• Molecular Formular: C10H17NO6
• Molecular Mass: 247.24508
• Monoisotopic Mass: 247.10558727
• SMILES: C(C(C(=O)O)NC(=O)OC(C)(C)C)(C)C(=O)O
• Canonical SMILES: CC(C(C(=O)O)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C10H17NO6/c1-5(7(12)13)6(8(14)15)11-9(16)17-10(2,3)4/h5-6H,1-4H3,(H,11,16)(H,12,13)(H,14,15)
• InChIKey: HMBGLGONPRHXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanedioic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-methylbutanedioic acid
• Synonyms: Boc-threo-beta-methyl-DL-aspartic acid

Database IDs

• MDL Number: MFCD02682505
• PubChem SID: 161002056
• PubChem CID: 46737320

CALCULATED PROPERTIES

• Acid pKa: 3.6940856
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.270272
• LogD (pH = 7.4): -4.357767
• Log P: 0.8145604
• Molar Refractivity: 55.9802 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