(2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid

C19H27NO3S — CID 809618

IUPAC(2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H27NO3S/c1-12(2)10-16-20(15(11-24-16)18(22)23)17(21)13-6-8-14(9-7-13)19(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyBLVIDQMFBPCHKH-JKSUJKDBSA-N
MW349.50 g/mol
LogP4.00
Rot. Bonds4

About (2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid

(2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 809618) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is (2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID809618
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name(2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H27NO3S/c1-12(2)10-16-20(15(11-24-16)18(22)23)17(21)13-6-8-14(9-7-13)19(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyBLVIDQMFBPCHKH-JKSUJKDBSA-N
XLogP4.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 6945926
N-butan-2-yl-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42745410
(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 809608
3-(2-methylpropanoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 42744251
(2S,4R)-2-(2-methylpropyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 7438953
3-(4-fluorobenzoyl)-N-(3-methylbutyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42745364
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
butyl 3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745476
N-butyl-3-(4-chlorobenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42748224
N-(2-methoxyethyl)-3-(4-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42745097
3-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 42748228
3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791131

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid (CID 809618) is (2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid is CC(C)C[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BLVIDQMFBPCHKH-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-12(2)10-16-20(15(11-24-16)18(22)23)17(21)13-6-8-14(9-7-13)19(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 349.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 809618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).