(1S,2S)-1-amino-2-({[(benzyloxy)carbonyl]amino}methyl)cyclopropane-1-carboxylic acid hydrochloride

• ChemBase ID: 280887
• Molecular Formular: C13H17ClN2O4
• Molecular Mass: 300.73808
• Monoisotopic Mass: 300.08768471
• SMILES: [C@]1([C@@H](C1)CNC(=O)OCc1ccccc1)(C(=O)O)N.Cl
• Canonical SMILES: O=C(OCc1ccccc1)NC[C@@H]1C[C@@]1(N)C(=O)O.Cl
• InChI: InChI=1S/C13H16N2O4.ClH/c14-13(11(16)17)6-10(13)7-15-12(18)19-8-9-4-2-1-3-5-9;/h1-5,10H,6-8,14H2,(H,15,18)(H,16,17);1H/t10-,13-;/m0./s1
• InChIKey: HMSPBCIVVJYPFU-VVBGOIRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-amino-2-({[(benzyloxy)carbonyl]amino}methyl)cyclopropane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1S,2S)-1-amino-2-({[(benzyloxy)carbonyl]amino}methyl)cyclopropane-1-carboxylic acid hydrochloride
• Synonyms: (1S,2S)-1-amino-2-({[(benzyloxy)carbonyl]amino}methyl)cyclopropanecarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09971746
• PubChem SID: 180666418
• PubChem CID: 43810895

CALCULATED PROPERTIES

• Acid pKa: 1.7499962
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6905282
• LogD (pH = 7.4): -1.7015438
• Log P: -1.6905688
• Molar Refractivity: 66.8934 cm^3
• Polarizability: 26.4763 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.088

Product Information

• Purity: 95%