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

C16H21NO3S — CID 809608

IUPAC(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccccc1C(=O)N1[C@@H](CC(C)C)SC[C@H]1C(=O)O
InChIInChI=1S/C16H21NO3S/c1-10(2)8-14-17(13(9-21-14)16(19)20)15(18)12-7-5-4-6-11(12)3/h4-7,10,13-14H,8-9H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyMGCDFFGYLJQIKC-UONOGXRCSA-N
MW307.41 g/mol
LogP3.01
Rot. Bonds4

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

(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 809608) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID809608
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccccc1C(=O)N1[C@@H](CC(C)C)SC[C@H]1C(=O)O
InChIInChI=1S/C16H21NO3S/c1-10(2)8-14-17(13(9-21-14)16(19)20)15(18)12-7-5-4-6-11(12)3/h4-7,10,13-14H,8-9H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyMGCDFFGYLJQIKC-UONOGXRCSA-N
XLogP3.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 6945921
2-methylpropyl 3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 42745545
3-(2-methylbenzoyl)-2-(2-methylpropyl)-N-(1-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 3951099
3-(2-methylbenzoyl)-2-(2-methylpropyl)-N,N-dipropyl-1,3-thiazolidine-4-carboxamide
CID 42745380
(2R,4R)-3-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 809618
(2R,4R)-2-ethyl-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 133064143
3-(2-fluorobenzoyl)-2-(2-methylpropyl)-N,N-dipropyl-1,3-thiazolidine-4-carboxamide
CID 42745398
2-ethyl-3-(2-methylsulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791651
3-(2-methylpropanoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 42744251
3-(9H-fluoren-9-ylmethoxycarbonyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
CID 165476474
(2S,4R)-2-(2-methylpropyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 7438953
3-(2-fluorobenzoyl)-2-(2-methylpropyl)-N-propyl-1,3-thiazolidine-4-carboxamide
CID 42745397

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid (CID 809608) is (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid is Cc1ccccc1C(=O)N1[C@@H](CC(C)C)SC[C@H]1C(=O)O.
What is the InChIKey of (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MGCDFFGYLJQIKC-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10(2)8-14-17(13(9-21-14)16(19)20)15(18)12-7-5-4-6-11(12)3/h4-7,10,13-14H,8-9H2,1-3H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-(2-methylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 809608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).