(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid

C20H21N3O4S — CID 67713201

IUPAC(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1cccc(NC(=O)NCC(=O)N2[C@@H](C(=O)O)CS[C@H]2c2ccccc2)c1
InChIInChI=1S/C20H21N3O4S/c1-13-6-5-9-15(10-13)22-20(27)21-11-17(24)23-16(19(25)26)12-28-18(23)14-7-3-2-4-8-14/h2-10,16,18H,11-12H2,1H3,(H,25,26)(H2,21,22,27)/t16-,18+/m1/s1
InChIKeyGYPAWZKSGPIKDJ-AEFFLSMTSA-N
MW399.47 g/mol
LogP2.84
Rot. Bonds5

About (2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 67713201) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID67713201
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1cccc(NC(=O)NCC(=O)N2[C@@H](C(=O)O)CS[C@H]2c2ccccc2)c1
InChIInChI=1S/C20H21N3O4S/c1-13-6-5-9-15(10-13)22-20(27)21-11-17(24)23-16(19(25)26)12-28-18(23)14-7-3-2-4-8-14/h2-10,16,18H,11-12H2,1H3,(H,25,26)(H2,21,22,27)/t16-,18+/m1/s1
InChIKeyGYPAWZKSGPIKDJ-AEFFLSMTSA-N
XLogP2.84
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 19968213
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 19968212
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
CID 86751902
(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713183
propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 131719906
2-O-tert-butyl 4-O-methyl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 86751903
tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 86751939
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119353854
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 87814592
2-[(3-methylphenyl)carbamoylamino]acetamide
CID 47122532
tert-butyl (2R,4R)-2-(2-fluorophenyl)-3-[2-[[3-(2-hydroxyethyl)phenyl]carbamoylamino]acetyl]-1,3-thiazolidine-4-carboxylate
CID 54073077

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid (CID 67713201) is (2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid is Cc1cccc(NC(=O)NCC(=O)N2[C@@H](C(=O)O)CS[C@H]2c2ccccc2)c1.
What is the InChIKey of (2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GYPAWZKSGPIKDJ-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-6-5-9-15(10-13)22-20(27)21-11-17(24)23-16(19(25)26)12-28-18(23)14-7-3-2-4-8-14/h2-10,16,18H,11-12H2,1H3,(H,25,26)(H2,21,22,27)/t16-,18+/m1/s1.
What are the key properties of (2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 67713201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).