1,5-dimethyl (2S)-2-[({[4-(4-methoxyphenyl)oxan-4-yl]methyl}carbamoyl)amino]pentanedioate

• ChemBase ID: 219288
• Molecular Formular: C21H30N2O7
• Molecular Mass: 422.4721
• Monoisotopic Mass: 422.20530131
• SMILES: C(=O)(N[C@H](C(=O)OC)CCC(=O)OC)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COC(=O)CC[C@@H](C(=O)OC)NC(=O)NCC1(CCOCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N2O7/c1-27-16-6-4-15(5-7-16)21(10-12-30-13-11-21)14-22-20(26)23-17(19(25)29-3)8-9-18(24)28-2/h4-7,17H,8-14H2,1-3H3,(H2,22,23,26)/t17-/m0/s1
• InChIKey: SJXQYVBCHXFCMI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl (2S)-2-[({[4-(4-methoxyphenyl)oxan-4-yl]methyl}carbamoyl)amino]pentanedioate
• IUPAC Traditional name: 1,5-dimethyl (2S)-2-[({[4-(4-methoxyphenyl)oxan-4-yl]methyl}carbamoyl)amino]pentanedioate

Database IDs

• PubChem SID: 164275198
• PubChem CID: 16409199

CALCULATED PROPERTIES

• Acid pKa: 14.373512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84482354
• LogD (pH = 7.4): 0.8448236
• Log P: 0.84482366
• Molar Refractivity: 108.0929 cm^3
• Polarizability: 42.558872 Å^3
• Polar Surface Area: 112.19 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds