(2S)-2-[({[4-(4-methoxyphenyl)oxan-4-yl]methyl}carbamoyl)amino]-4-methylpentanoic acid

• ChemBase ID: 216547
• Molecular Formular: C20H30N2O5
• Molecular Mass: 378.4626
• Monoisotopic Mass: 378.21547207
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C20H30N2O5/c1-14(2)12-17(18(23)24)22-19(25)21-13-20(8-10-27-11-9-20)15-4-6-16(26-3)7-5-15/h4-7,14,17H,8-13H2,1-3H3,(H,23,24)(H2,21,22,25)/t17-/m0/s1
• InChIKey: KWNFHQNZAIVILS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[({[4-(4-methoxyphenyl)oxan-4-yl]methyl}carbamoyl)amino]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[({[4-(4-methoxyphenyl)oxan-4-yl]methyl}carbamoyl)amino]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164272457
• PubChem CID: 8016183

CALCULATED PROPERTIES

• Acid pKa: 3.9852955
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.63668984
• LogD (pH = 7.4): -1.0071483
• Log P: 2.1602964
• Molar Refractivity: 101.4379 cm^3
• Polarizability: 39.639698 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds