(2R)-2-(cyclohexylmethyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 810181
• Molecular Formular: C25H29NO4
• Molecular Mass: 407.50206
• Monoisotopic Mass: 407.20965841
• SMILES: C(=O)([C@@H](CNC(=O)OCC1c2ccccc2c2ccccc12)CC1CCCCC1)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@H](C(=O)O)CC1CCCCC1
• InChI: InChI=1S/C25H29NO4/c27-24(28)18(14-17-8-2-1-3-9-17)15-26-25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h4-7,10-13,17-18,23H,1-3,8-9,14-16H2,(H,26,29)(H,27,28)/t18-/m1/s1
• InChIKey: NUVUJHDWZBPZKA-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(cyclohexylmethyl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (2R)-2-(cyclohexylmethyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (R)-2-CYCLOHEXYLMETHYL-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.4284973
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1973386
• LogD (pH = 7.4): 2.4368167
• Log P: 5.3026886
• Molar Refractivity: 115.1085 cm^3
• Polarizability: 46.163364 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%