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

C17H23N3O6S2 — CID 18446066

IUPAC3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile
SMILESCOc1ccc(CS(=O)(=O)C(C)(C)C(N)C(=O)N2CS(=O)(=O)CC2C#N)cc1
InChIInChI=1S/C17H23N3O6S2/c1-17(2,28(24,25)9-12-4-6-14(26-3)7-5-12)15(19)16(21)20-11-27(22,23)10-13(20)8-18/h4-7,13,15H,9-11,19H2,1-3H3
InChIKeyVRIVRSCBCCPUAG-UHFFFAOYSA-N
MW429.52 g/mol
LogP-0.18
Rot. Bonds6

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

3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile (PubChem CID 18446066) has the molecular formula C17H23N3O6S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile
PubChem CID18446066
Molecular FormulaC17H23N3O6S2
Molecular Weight429.52 g/mol
Exact Mass429.10
IUPAC Name3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile
SMILESCOc1ccc(CS(=O)(=O)C(C)(C)C(N)C(=O)N2CS(=O)(=O)CC2C#N)cc1
InChIInChI=1S/C17H23N3O6S2/c1-17(2,28(24,25)9-12-4-6-14(26-3)7-5-12)15(19)16(21)20-11-27(22,23)10-13(20)8-18/h4-7,13,15H,9-11,19H2,1-3H3
InChIKeyVRIVRSCBCCPUAG-UHFFFAOYSA-N
XLogP-0.18
TPSA147.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4R)-3-[(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,3-thiazolidine-4-carbonitrile
CID 91123391
(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
2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid
CID 45126598
(E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943906
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119765846
(2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid
CID 22958434
2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 82127435

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of 3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile (CID 18446066) is 3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for 3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for 3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile is COc1ccc(CS(=O)(=O)C(C)(C)C(N)C(=O)N2CS(=O)(=O)CC2C#N)cc1.
What is the InChIKey of 3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile?
The InChIKey is VRIVRSCBCCPUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S2/c1-17(2,28(24,25)9-12-4-6-14(26-3)7-5-12)15(19)16(21)20-11-27(22,23)10-13(20)8-18/h4-7,13,15H,9-11,19H2,1-3H3.
What are the key properties of 3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile?
3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile has a molecular weight of 429.52 g/mol, XLogP of -0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-[(4-methoxyphenyl)methylsulfonyl]-3-methylbutanoyl]-1,1-dioxo-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 18446066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).