(3R)-3-{[(2S)-1-[(2S)-2-[(benzyloxy)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}octanoic acid

• ChemBase ID: 161820
• Molecular Formular: C26H40N2O5
• Molecular Mass: 460.6062
• Monoisotopic Mass: 460.29372239
• SMILES: C(=O)([C@@H](NC(=O)[C@H](CCCCC)CC(=O)O)C(C)C)N1CCC[C@H]1COCc1ccccc1
• Canonical SMILES: CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1COCc1ccccc1)C(C)C)CC(=O)O
• InChI: InChI=1S/C26H40N2O5/c1-4-5-7-13-21(16-23(29)30)25(31)27-24(19(2)3)26(32)28-15-10-14-22(28)18-33-17-20-11-8-6-9-12-20/h6,8-9,11-12,19,21-22,24H,4-5,7,10,13-18H2,1-3H3,(H,27,31)(H,29,30)/t21-,22+,24+/m1/s1
• InChIKey: TZIFCEWJMUBZFT-GPXNEJASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(2S)-1-[(2S)-2-[(benzyloxy)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}octanoic acid
• IUPAC Traditional name: (3R)-3-{[(2S)-1-[(2S)-2-[(benzyloxy)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}octanoic acid
• Synonyms: (3R)-3-[[[(1S)-2-Methyl-1-[[(2S)-2-[(phenylmethoxy)methyl]-1-pyrrolidinyl]carbonyl]propyl]amino]carbonyl]octanoic Acid; 3-(R)-[1-(2-(S)-Benzyloxymethyl-pyrrolidine-1-carbonyl)-2-(S)-methyl-propylcarbamoyl)-octanoic Acid

Database IDs

• CAS Number: 460754-31-8
• PubChem SID: 162255955
• PubChem CID: 11305722

CALCULATED PROPERTIES

• Acid pKa: 4.4530745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9743924
• LogD (pH = 7.4): 1.2106888
• Log P: 4.0572257
• Molar Refractivity: 127.2914 cm^3
• Polarizability: 50.05836 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid