(2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid

• ChemBase ID: 65920
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: [C@H]1([C@H](O1)C(=O)O)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)[C@H]1O[C@@H]1C(=O)O
• InChI: InChI=1S/C7H11NO4/c1-2-3-8-6(9)4-5(12-4)7(10)11/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5-/m0/s1
• InChIKey: JTINIMRTBVCZNR-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid
• IUPAC Traditional name: (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid
• Synonyms: (2S,3S)-3-(Propylcarbamoyl)-oxirane-2-carboxylic acid

Database IDs

• CAS Number: 142685-89-0
• MDL Number: MFCD21648269
• PubChem SID: 162031659
• PubChem CID: 22850132

CALCULATED PROPERTIES

• Acid pKa: 3.6686106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2001607
• LogD (pH = 7.4): -3.6888807
• Log P: -0.3710325
• Molar Refractivity: 38.6948 cm^3
• Polarizability: 15.484886 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%