(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(2,4,5-trimethoxyphenyl)propanoic acid

• ChemBase ID: 807696
• Molecular Formular: C17H25NO7
• Molecular Mass: 355.3829
• Monoisotopic Mass: 355.16310215
• SMILES: C(=O)(C[C@@H](c1c(cc(c(c1)OC)OC)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1cc(OC)c(cc1[C@@H](NC(=O)OC(C)(C)C)CC(=O)O)OC
• InChI: InChI=1S/C17H25NO7/c1-17(2,3)25-16(21)18-11(8-15(19)20)10-7-13(23-5)14(24-6)9-12(10)22-4/h7,9,11H,8H2,1-6H3,(H,18,21)(H,19,20)/t11-/m0/s1
• InChIKey: UIBSSCSCJKPKKS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(2,4,5-trimethoxyphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(2,4,5-trimethoxyphenyl)propanoic acid
• Synonyms: (S)-3-TERT-BUTOXYCARBONYLAMINO-3-(2,4,5-TRIMETHOXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9602933
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3452219
• LogD (pH = 7.4): -1.2885393
• Log P: 1.892861
• Molar Refractivity: 89.2482 cm^3
• Polarizability: 35.134514 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%