(2S)-2-{[(tert-butoxy)carbonyl]amino}-6-(diethoxyphosphoryl)hexanoic acid

• ChemBase ID: 38481
• Molecular Formular: C15H30NO7P
• Molecular Mass: 367.374961
• Monoisotopic Mass: 367.17598894
• SMILES: CCOP(=O)(CCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCC
• Canonical SMILES: CCOP(=O)(OCC)CCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H30NO7P/c1-6-21-24(20,22-7-2)11-9-8-10-12(13(17)18)16-14(19)23-15(3,4)5/h12H,6-11H2,1-5H3,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: IJGFSGHCJKVTNM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-6-(diethoxyphosphoryl)hexanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-6-(diethoxyphosphoryl)hexanoic acid
• Synonyms: Boc-L-2-amino-6-(O,O'-diethyl-phosphono)hexanoic acid

Database IDs

• MDL Number: MFCD09750534
• PubChem SID: 161001788
• PubChem CID: 46737264

CALCULATED PROPERTIES

• Acid pKa: 3.8693628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24902709
• LogD (pH = 7.4): -1.3738685
• Log P: 1.8849804
• Molar Refractivity: 88.5273 cm^3
• Polarizability: 35.61261 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false