phosphoric acid ethyl (3R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate

• ChemBase ID: 53282
• Molecular Formular: C16H31N2O8P
• Molecular Mass: 410.399701
• Monoisotopic Mass: 410.18180259
• SMILES: C1(=C[C@H](C([C@H](C1)N)NC(=O)C)OC(CC)CC)C(=O)OCC.P(=O)(O)(O)O
• Canonical SMILES: OP(=O)(O)O.CCOC(=O)C1=C[C@H](C([C@H](C1)N)NC(=O)C)OC(CC)CC
• InChI: InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/t13-,14+,15?;/m0./s1
• InChIKey: PGZUMBJQJWIWGJ-IFAKAUOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phosphoric acid ethyl (3R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate
• IUPAC Traditional name: phosphoric acid ethyl (3R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate
• Synonyms: (3R,5S)-Ethyl 4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate phosphate

Database IDs

• CAS Number: 204255-11-8
• MDL Number: MFCD17676100
• PubChem SID: 162058045
• PubChem CID: 49849799

CALCULATED PROPERTIES

• Acid pKa: 14.033634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8032612
• LogD (pH = 7.4): -0.7199175
• Log P: 1.1625985
• Molar Refractivity: 84.2034 cm^3
• Polarizability: 33.440342 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%