ethyl 5-hydroxy-4-[(methoxycarbonyl)amino]pentanoate

• ChemBase ID: 170741
• Molecular Formular: C9H17NO5
• Molecular Mass: 219.23498
• Monoisotopic Mass: 219.11067265
• SMILES: C(=O)(CCC(CO)NC(=O)OC)OCC
• Canonical SMILES: CCOC(=O)CCC(NC(=O)OC)CO
• InChI: InChI=1S/C9H17NO5/c1-3-15-8(12)5-4-7(6-11)10-9(13)14-2/h7,11H,3-6H2,1-2H3,(H,10,13)
• InChIKey: JWLAVKHZMHBLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-4-[(methoxycarbonyl)amino]pentanoate
• IUPAC Traditional name: ethyl 5-hydroxy-4-[(methoxycarbonyl)amino]pentanoate
• Synonyms: 5-Hydroxy-4-[(methoxycarbonyl)amino]-pentanoic Acid Ethyl Ester

Database IDs

• PubChem SID: 164226651
• PubChem CID: 71749117

CALCULATED PROPERTIES

• Acid pKa: 14.10925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31129682
• LogD (pH = 7.4): -0.31129688
• Log P: -0.31129682
• Molar Refractivity: 52.0054 cm^3
• Polarizability: 20.737991 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - H946135

Used in the preparation of Vigabatrin.