(2R)-3-methyl-2-{[3-oxo-3-(4-propoxyphenyl)propyl]amino}pentanoic acid

• ChemBase ID: 183931
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C(=O)([C@H](NCCC(=O)c1ccc(cc1)OCCC)C(CC)C)O
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)CCN[C@H](C(CC)C)C(=O)O
• InChI: InChI=1S/C18H27NO4/c1-4-12-23-15-8-6-14(7-9-15)16(20)10-11-19-17(18(21)22)13(3)5-2/h6-9,13,17,19H,4-5,10-12H2,1-3H3,(H,21,22)/t13?,17-/m1/s1
• InChIKey: HUCCTPWTIDKIRB-LRHAYUFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-methyl-2-{[3-oxo-3-(4-propoxyphenyl)propyl]amino}pentanoic acid
• IUPAC Traditional name: (2R)-3-methyl-2-{[3-oxo-3-(4-propoxyphenyl)propyl]amino}pentanoic acid

Database IDs

• PubChem SID: 164239841
• PubChem CID: 16395841

CALCULATED PROPERTIES

• Acid pKa: 1.6439954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9053508
• LogD (pH = 7.4): 0.9048991
• Log P: 0.9053713
• Molar Refractivity: 89.2054 cm^3
• Polarizability: 35.193424 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds