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

• ChemBase ID: 5951
• Molecular Formular: C16H30N2O6
• Molecular Mass: 346.4192
• Monoisotopic Mass: 346.21038669
• SMILES: OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C
• Canonical SMILES: OCCNC(=O)CCNC(=O)[C@@H](C(COC(=O)C(C)(C)C)(C)C)O
• InChI: InChI=1S/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/t12-/m0/s1
• InChIKey: BUEKNBNKVUKNIB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-hydroxy-3-({2-[(2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl 2,2-dimethylpropanoate
• IUPAC Traditional name: (3R)-3-hydroxy-3-({2-[(2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropyl 2,2-dimethylpropanoate
• Synonyms: PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID

Database IDs

• PubChem SID: 99444799; 160969376
• PubChem CID: 25011726

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.684939
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.3880819
• LogD (pH = 7.4): -0.38808408
• Log P: -0.38808182
• Molar Refractivity: 87.3762 cm^3
• Polarizability: 34.733685 Å^3
• Polar Surface Area: 124.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.32
• LOG S: -2.06
• Solubility (Water): 3.01e+00 g/l

DETAILS

DrugBank - DB08328

Drug information: experimental