(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C21H24N2O5S2 — CID 23396334

IUPAC(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccsc2)[C@@H]1C(=O)O
InChIInChI=1S/C21H24N2O5S2/c1-21(2)17(20(27)28)23(12-30-21)19(26)16(24)15(10-13-6-4-3-5-7-13)22-18(25)14-8-9-29-11-14/h3-9,11,15-17,24H,10,12H2,1-2H3,(H,22,25)(H,27,28)/t15-,16-,17+/m0/s1
InChIKeySSYKYLGPPAMIJQ-YESZJQIVSA-N
MW448.57 g/mol
LogP2.21
Rot. Bonds7

About (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 23396334) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID23396334
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Name(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccsc2)[C@@H]1C(=O)O
InChIInChI=1S/C21H24N2O5S2/c1-21(2)17(20(27)28)23(12-30-21)19(26)16(24)15(10-13-6-4-3-5-7-13)22-18(25)14-8-9-29-11-14/h3-9,11,15-17,24H,10,12H2,1-2H3,(H,22,25)(H,27,28)/t15-,16-,17+/m0/s1
InChIKeySSYKYLGPPAMIJQ-YESZJQIVSA-N
XLogP2.21
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 69423152
N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043034
3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 69423886
(4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridine-2-carbonylamino)butanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide
CID 10277634
N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043049
N-benzyl-3-[2-hydroxy-3-[(2-methylpyridine-3-carbonyl)amino]-4-phenylbutanoyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide
CID 22311433
3-[(2S,3S)-2-hydroxy-3-[(2-methylphenyl)methylcarbamoylamino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 69423868
3-[3-[(2-chlorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 10370999
3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 23396369
tert-butyl N-[(2S,3R)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10672815
3-[3-[(3-cyanobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 23396415
(4S)-3-[(2S,3S)-2-hydroxy-3-(2-methylbutanoylamino)-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 10230016

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 23396334) is (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccsc2)[C@@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SSYKYLGPPAMIJQ-YESZJQIVSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-21(2)17(20(27)28)23(12-30-21)19(26)16(24)15(10-13-6-4-3-5-7-13)22-18(25)14-8-9-29-11-14/h3-9,11,15-17,24H,10,12H2,1-2H3,(H,22,25)(H,27,28)/t15-,16-,17+/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 448.57 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(thiophene-3-carbonylamino)butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 23396334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).