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

• ChemBase ID: 298253
• Molecular Formular: C8H16N2O4
• Molecular Mass: 204.22364
• Monoisotopic Mass: 204.111007
• SMILES: CC(C)(C)OC(=O)NC(CN)C(=O)O
• Canonical SMILES: NCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H16N2O4/c1-8(2,3)14-7(13)10-5(4-9)6(11)12/h5H,4,9H2,1-3H3,(H,10,13)(H,11,12)
• InChIKey: KRJLRVZLNABMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-amino-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-DL-Dap-OH; 3-Amino-N-Boc-DL-alanine; N(alpha)-Boc-DL-2,3-diaminopropionic acid; N(α)-Boc-DL-2,3-二氨基丙酸

Database IDs

• CAS Number: 159002-17-2
• MDL Number: MFCD00736752
• PubChem SID: 180683784
• PubChem CID: 3297195

CALCULATED PROPERTIES

• Acid pKa: 3.3544285
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.505428
• LogD (pH = 7.4): -2.5082457
• Log P: -2.5038223
• Molar Refractivity: 48.5715 cm^3
• Polarizability: 19.523464 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%