CAS 186538-00-1|Je-2147, Ag1776, Kni-764|(4R)-3-[(2S,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide|(4...

General Information

Structure

Molecular Formula

C₃₂H₃₇N₃O₅S

Molecular Mass

575.71828

Exact Mass

575.2453923

Charge

InChI

InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27+,28-/m1/s1

InChIKey

CUFQBQOBLVLKRF-FPNNDXFKSA-N

Canonic Smiles

O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1ccccc1C)(C)C)[C@H](NC(=O)c1cccc(c1C)O)Cc1ccccc1

Isomeric Smiles

Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C

Calculated Properties

JChem

Acid pKa

9.282049

H Acceptors

H Donor

LogD (pH = 5.5)

4.226767

LogD (pH = 7.4)

4.221212

Log P

4.226839

Molar Refractivity

161.3356

Polarizability

62.120274

Polar Surface Area

118.97

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

3.64

LOG S

-5.45

Solubility (Water)

2.05e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Je-2147, Ag1776, Kni-764

IUPAC name

(4R)-3-[(2S,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

IUPAC Traditional name

(4R)-3-[(2S,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

Names and Identifiers

Registration numbers

PubChem SID

16096584546505450

PubChem CID

17754052

CAS Number

186538-00-1

Registration numbers

Properties

No Data Available

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