butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate

C21H32N2O5S — CID 7232189

IUPACbutyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@@H]1CS[C@@H](CC(C)C)N1C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C21H32N2O5S/c1-6-7-10-28-20(24)17-13-29-19(11-14(2)3)23(17)21(25)22-16-9-8-15(26-4)12-18(16)27-5/h8-9,12,14,17,19H,6-7,10-11,13H2,1-5H3,(H,22,25)/t17-,19-/m0/s1
InChIKeyWGJBQOUAMLIUJO-HKUYNNGSSA-N
MW424.56 g/mol
LogP4.37
Rot. Bonds9

About butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate

butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 7232189) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
PubChem CID7232189
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Namebutyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@@H]1CS[C@@H](CC(C)C)N1C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C21H32N2O5S/c1-6-7-10-28-20(24)17-13-29-19(11-14(2)3)23(17)21(25)22-16-9-8-15(26-4)12-18(16)27-5/h8-9,12,14,17,19H,6-7,10-11,13H2,1-5H3,(H,22,25)/t17-,19-/m0/s1
InChIKeyWGJBQOUAMLIUJO-HKUYNNGSSA-N
XLogP4.37
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 7301832
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
N-(2,4-dimethoxyphenyl)undecanamide
CID 4139645
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-methylpentanamide
CID 22690883
N-(2-fluorophenyl)-3-(4-methoxybenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42748206
methyl 3-(2,6-dimethoxybenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729387
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567
butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7362470
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-4-methylpentanamide
CID 22691067
ethyl N-(2,4-dimethoxyphenyl)carbamate
CID 2741048
1-butyl-3-(2,4-dimethoxyphenyl)-1-methylurea
CID 23849485
N-(2,4-dimethoxyphenyl)-3-(ethylamino)butanamide
CID 60663376

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (CID 7232189) is butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)[C@@H]1CS[C@@H](CC(C)C)N1C(=O)Nc1ccc(OC)cc1OC.
What is the InChIKey of butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is WGJBQOUAMLIUJO-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-6-7-10-28-20(24)17-13-29-19(11-14(2)3)23(17)21(25)22-16-9-8-15(26-4)12-18(16)27-5/h8-9,12,14,17,19H,6-7,10-11,13H2,1-5H3,(H,22,25)/t17-,19-/m0/s1.
What are the key properties of butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 424.56 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 7232189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).