3-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid

• ChemBase ID: 12220
• Molecular Formular: C9H17NO4
• Molecular Mass: 203.23558
• Monoisotopic Mass: 203.11575803
• SMILES: C(=O)(CCN(C)C(=O)OC(C)(C)C)O
• Canonical SMILES: CN(C(=O)OC(C)(C)C)CCC(=O)O
• InChI: InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10(4)6-5-7(11)12/h5-6H2,1-4H3,(H,11,12)
• InChIKey: BBIFRGBXCKOUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)(methyl)amino]propanoic acid
• Synonyms: 3-[(tert-Butoxycarbonyl)(methyl)amino]-propanoic acid; 3-[(tert-Butoxycarbonyl)(methyl)amino]propanoic acid; 3-(Methylamino)propanoic acid, N-BOC protected; N-Boc-3-(Methylamino)propanoic acid

Database IDs

• CAS Number: 124072-61-3
• MDL Number: MFCD03490508
• PubChem SID: 160975527
• PubChem CID: 2760952

CALCULATED PROPERTIES

• Acid pKa: 4.525986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21131653
• LogD (pH = 7.4): -1.9825398
• Log P: 0.8053106
• Molar Refractivity: 50.4725 cm^3
• Polarizability: 19.816086 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-62°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%