(3R)-3-[(2-{[2-(acetyloxy)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl 2,2-dimethylpropanoate

• ChemBase ID: 2749
• Molecular Formular: C18H32N2O7
• Molecular Mass: 388.45588
• Monoisotopic Mass: 388.22095137
• SMILES: CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C
• Canonical SMILES: O=C(NCCOC(=O)C)CCNC(=O)[C@@H](C(COC(=O)C(C)(C)C)(C)C)O
• InChI: InChI=1S/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/t14-/m0/s1
• InChIKey: MILJVOHYMMUVQM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(2-{[2-(acetyloxy)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl 2,2-dimethylpropanoate
• IUPAC Traditional name: (3R)-3-[(2-{[2-(acetyloxy)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl 2,2-dimethylpropanoate
• Synonyms: Pantothenyl-Aminoethanol-Acetate Pivalic Acid

Database IDs

• PubChem SID: 160966197; 46505656
• PubChem CID: 447720

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.685071
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.05304351
• LogD (pH = 7.4): 0.05304133
• Log P: 0.05304358
• Molar Refractivity: 96.5277 cm^3
• Polarizability: 38.588573 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.55
• LOG S: -2.79
• Solubility (Water): 6.24e-01 g/l

DETAILS

DrugBank - DB03045

Drug information: experimental