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

C21H32N2O3S — CID 7301832

IUPACbutyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@H]1CS[C@H](CC(C)C)N1C(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C21H32N2O3S/c1-5-7-12-26-20(24)18-14-27-19(13-15(3)4)23(18)21(25)22-17-10-8-16(6-2)9-11-17/h8-11,15,18-19H,5-7,12-14H2,1-4H3,(H,22,25)/t18-,19-/m1/s1
InChIKeyAUPUIINYGIWUCD-RTBURBONSA-N
MW392.57 g/mol
LogP4.91
Rot. Bonds8

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

butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 7301832) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
PubChem CID7301832
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Namebutyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@H]1CS[C@H](CC(C)C)N1C(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C21H32N2O3S/c1-5-7-12-26-20(24)18-14-27-19(13-15(3)4)23(18)21(25)22-17-10-8-16(6-2)9-11-17/h8-11,15,18-19H,5-7,12-14H2,1-4H3,(H,22,25)/t18-,19-/m1/s1
InChIKeyAUPUIINYGIWUCD-RTBURBONSA-N
XLogP4.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-[(4-cyanophenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 3561948
butyl 2-(2-methylpropyl)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 5154107
butyl (2S,4R)-3-[(2,4-dimethoxyphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 7232189
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
3-[(4-ethylphenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780154
propyl (2R,4R)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249231
propyl (2R,4S)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249232
propyl (2S,4S)-2-cyclohexyl-3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylate
CID 7249234
butyl (2S,4S)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7415567
2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745545
butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7362470
butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate
CID 42748996

Frequently Asked Questions

What is the IUPAC name of butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate (CID 7301832) is butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)[C@H]1CS[C@H](CC(C)C)N1C(=O)Nc1ccc(CC)cc1.
What is the InChIKey of butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is AUPUIINYGIWUCD-RTBURBONSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-5-7-12-26-20(24)18-14-27-19(13-15(3)4)23(18)21(25)22-17-10-8-16(6-2)9-11-17/h8-11,15,18-19H,5-7,12-14H2,1-4H3,(H,22,25)/t18-,19-/m1/s1.
What are the key properties of butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate?
butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 392.57 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,4S)-3-[(4-ethylphenyl)carbamoyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 7301832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).