ethyl 2-amino-4-(diethoxyphosphoryl)butanoate hydrochloride

• ChemBase ID: 74882
• Molecular Formular: C10H23ClNO5P
• Molecular Mass: 303.720081
• Monoisotopic Mass: 303.10023715
• SMILES: P(=O)(CCC(C(=O)OCC)N)(OCC)OCC.Cl
• Canonical SMILES: CCOC(=O)C(CCP(=O)(OCC)OCC)N.Cl
• InChI: InChI=1S/C10H22NO5P.ClH/c1-4-14-10(12)9(11)7-8-17(13,15-5-2)16-6-3;/h9H,4-8,11H2,1-3H3;1H
• InChIKey: GOEXBNXCVPOPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(diethoxyphosphoryl)butanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-4-(diethoxyphosphoryl)butanoate hydrochloride
• Synonyms: (D,L)-(+,-)-2-Amino-4-(diethylphosphono)butanoic acid, ethyl ester, hydrochloride

Database IDs

• MDL Number: MFCD01631219
• PubChem SID: 162039800
• PubChem CID: 44118701

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8374667
• LogD (pH = 7.4): -0.26531264
• Log P: 0.022477288
• Molar Refractivity: 63.9264 cm^3
• Polarizability: 26.212694 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true