(2R)-4-amino-2-{[(tert-butoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 293651
• Molecular Formular: C9H18N2O4
• Molecular Mass: 218.25022
• Monoisotopic Mass: 218.12665707
• SMILES: O=C(O)[C@H](NC(=O)OC(C)(C)C)CCN
• Canonical SMILES: NCC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13)/t6-/m1/s1
• InChIKey: MDCPCLPRWLKUIQ-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-amino-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2R)-4-amino-2-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: Boc-D-2,4-Diaminobutyric acid

Database IDs

• CAS Number: 80445-78-9
• PubChem SID: 180679182
• PubChem CID: 7021116

CALCULATED PROPERTIES

• Acid pKa: 3.7438796
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4492326
• LogD (pH = 7.4): -2.4447825
• Log P: -2.4438493
• Molar Refractivity: 53.4369 cm^3
• Polarizability: 21.34436 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%