(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid

C24H28N2O5S — CID 70157320

IUPAC(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O
InChIInChI=1S/C24H28N2O5S/c1-24(2,3)19(25-23(30)31-14-16-10-6-4-7-11-16)20(27)26-18(22(28)29)15-32-21(26)17-12-8-5-9-13-17/h4-13,18-19,21H,14-15H2,1-3H3,(H,25,30)(H,28,29)/t18-,19+,21?/m0/s1
InChIKeyBMURPQNQLOAJDW-KTVLMBSMSA-N
MW456.56 g/mol
LogP4.05
Rot. Bonds6

About (4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 70157320) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is (4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID70157320
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O
InChIInChI=1S/C24H28N2O5S/c1-24(2,3)19(25-23(30)31-14-16-10-6-4-7-11-16)20(27)26-18(22(28)29)15-32-21(26)17-12-8-5-9-13-17/h4-13,18-19,21H,14-15H2,1-3H3,(H,25,30)(H,28,29)/t18-,19+,21?/m0/s1
InChIKeyBMURPQNQLOAJDW-KTVLMBSMSA-N
XLogP4.05
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4R)-2-phenyl-3-[2-(phenylmethoxycarbonylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 70156663
(2R,4R)-3-phenylmethoxycarbonyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804126
(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713183
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
tert-butyl (7S,9S)-8-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-8-azatricyclo[5.3.0.01,3]decane-9-carboxylate
CID 142820020
benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate
CID 101433940
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
(3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid
CID 70157913
methyl (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 12967894
benzyl N-[(3S)-2-(2-benzylhydrazinyl)-4,4-dimethylpent-1-en-3-yl]carbamate
CID 89192593
(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 22083894

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid (CID 70157320) is (4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BMURPQNQLOAJDW-KTVLMBSMSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-24(2,3)19(25-23(30)31-14-16-10-6-4-7-11-16)20(27)26-18(22(28)29)15-32-21(26)17-12-8-5-9-13-17/h4-13,18-19,21H,14-15H2,1-3H3,(H,25,30)(H,28,29)/t18-,19+,21?/m0/s1.
What are the key properties of (4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 456.56 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 70157320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).