methyl (2S)-3-amino-2-{[(tert-butoxy)carbonyl]amino}propanoate hydrochloride

• ChemBase ID: 291994
• Molecular Formular: C9H19ClN2O4
• Molecular Mass: 254.71116
• Monoisotopic Mass: 254.10333478
• SMILES: O=C(OC)[C@@H](NC(=O)OC(C)(C)C)CN.Cl
• Canonical SMILES: NC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C9H18N2O4.ClH/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4;/h6H,5,10H2,1-4H3,(H,11,13);1H/t6-;/m0./s1
• InChIKey: IKRXWXBVGWAKNK-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-amino-2-{[(tert-butoxy)carbonyl]amino}propanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-3-amino-2-[(tert-butoxycarbonyl)amino]propanoate hydrochloride
• Synonyms: (S)-Methyl 3-amino-2-((tert-butoxycarbonyl)amino)propanoate hydrochloride

Database IDs

• CAS Number: 181228-33-1
• MDL Number: MFCD04973085
• PubChem SID: 180677525
• PubChem CID: 71607207

CALCULATED PROPERTIES

• Acid pKa: 13.371993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6645684
• LogD (pH = 7.4): -1.0009545
• Log P: -0.094511636
• Molar Refractivity: 53.3406 cm^3
• Polarizability: 21.583197 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%