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

• ChemBase ID: 38564
• Molecular Formular: C8H16N2O4
• Molecular Mass: 204.22364
• Monoisotopic Mass: 204.111007
• SMILES: [C@@H](CN)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: NC[C@H](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)/t5-/m1/s1
• InChIKey: KRJLRVZLNABMAT-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76387-70-7
• MDL Number: MFCD01632072
• PubChem SID: 161001871
• PubChem CID: 7020984

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

Physical Property

• Melting Point: 200-203°C
• Optical Rotation: +14 (c=1 in water)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%