(4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile

C17H23N3O4S2 — CID 91123391

IUPAC(4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile
SMILESCOc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2CSC[C@H]2C#N)cc1
InChIInChI=1S/C17H23N3O4S2/c1-17(2,15(19)16(21)20-11-25-9-13(20)8-18)26(22,23)10-12-4-6-14(24-3)7-5-12/h4-7,13,15H,9-11,19H2,1-3H3/t13-,15-/m1/s1
InChIKeyMJVNDKHCIYTTIJ-UKRRQHHQSA-N
MW397.52 g/mol
LogP1.14
Rot. Bonds6

About (4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile

(4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 91123391) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID91123391
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Name(4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile
SMILESCOc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2CSC[C@H]2C#N)cc1
InChIInChI=1S/C17H23N3O4S2/c1-17(2,15(19)16(21)20-11-25-9-13(20)8-18)26(22,23)10-12-4-6-14(24-3)7-5-12/h4-7,13,15H,9-11,19H2,1-3H3/t13-,15-/m1/s1
InChIKeyMJVNDKHCIYTTIJ-UKRRQHHQSA-N
XLogP1.14
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile
CID 18446066
(2S)-1-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 142202104
tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91318497
1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile
CID 18446075
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
(2S,4S)-1-[(3R)-3-amino-4-(4-methoxyphenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712771
(4R)-3-[2-(4-methoxyphenyl)acetyl]-N-methyl-N-propan-2-yl-1,3-thiazolidine-4-carboxamide
CID 95302302
2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid
CID 45126598
3-hydroxy-4-(4-methoxyphenyl)-2,2,3-trimethylbutanenitrile
CID 79129241
3-acetyl-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 51093664
2-amino-3-(4-methoxyphenyl)-2-methylpropanenitrile
CID 14989929
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of (4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile (CID 91123391) is (4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for (4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for (4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile is COc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2CSC[C@H]2C#N)cc1.
What is the InChIKey of (4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is MJVNDKHCIYTTIJ-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-17(2,15(19)16(21)20-11-25-9-13(20)8-18)26(22,23)10-12-4-6-14(24-3)7-5-12/h4-7,13,15H,9-11,19H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of (4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile?
(4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 397.52 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 91123391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).