4-{[(tert-butoxy)carbonyl]amino}-3-hydroxybutanoic acid

• ChemBase ID: 39179
• Molecular Formular: C9H17NO5
• Molecular Mass: 219.23498
• Monoisotopic Mass: 219.11067265
• SMILES: C(C(CNC(=O)OC(C)(C)C)O)C(=O)O
• Canonical SMILES: OC(CC(=O)O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO5/c1-9(2,3)15-8(14)10-5-6(11)4-7(12)13/h6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13)
• InChIKey: PEZOIOCDCZQUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}-3-hydroxybutanoic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-3-hydroxybutanoic acid
• Synonyms: Boc-4-amino-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD02682574
• PubChem SID: 161002486
• PubChem CID: 13037152

CALCULATED PROPERTIES

• Acid pKa: 4.336062
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2395688
• LogD (pH = 7.4): -2.9851472
• Log P: -0.048700377
• Molar Refractivity: 51.5383 cm^3
• Polarizability: 20.503893 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false