(1S,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclopropane-1-carboxylic acid

• ChemBase ID: 263197
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: [C@H]1([C@H](C1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1C[C@@H]1C(=O)O
• InChI: InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-6-4-5(6)7(11)12/h5-6H,4H2,1-3H3,(H,10,13)(H,11,12)/t5-,6-/m0/s1
• InChIKey: NOZMNADEEKQWGO-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclopropane-1-carboxylic acid
• IUPAC Traditional name: (1S,2S)-2-[(tert-butoxycarbonyl)amino]cyclopropane-1-carboxylic acid
• Synonyms: (1S,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09863454
• PubChem SID: 164319107
• PubChem CID: 25324159

CALCULATED PROPERTIES

• Acid pKa: 4.3040967
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.509855
• LogD (pH = 7.4): -2.2491522
• Log P: 0.710855
• Molar Refractivity: 48.0889 cm^3
• Polarizability: 19.111729 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.692

Product Information

• Purity: 95%