[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C21H23N3O4S — CID 41112874

IUPAC[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@@H](C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)C(C)C)cc1
InChIInChI=1S/C21H23N3O4S/c1-12(2)18(24-19(26)15-7-5-13(3)6-8-15)21(27)28-10-17(25)16(9-22)20-23-14(4)11-29-20/h5-8,11-12,16,18H,10H2,1-4H3,(H,24,26)/t16-,18-/m1/s1
InChIKeyOYISRHLOTUVIBZ-SJLPKXTDSA-N
MW413.50 g/mol
LogP2.93
Rot. Bonds8

About [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 41112874) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID41112874
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@@H](C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)C(C)C)cc1
InChIInChI=1S/C21H23N3O4S/c1-12(2)18(24-19(26)15-7-5-13(3)6-8-15)21(27)28-10-17(25)16(9-22)20-23-14(4)11-29-20/h5-8,11-12,16,18H,10H2,1-4H3,(H,24,26)/t16-,18-/m1/s1
InChIKeyOYISRHLOTUVIBZ-SJLPKXTDSA-N
XLogP2.93
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 8945915
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 8945656
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 8943801
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate
CID 8876280
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 8946217
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-methylbut-2-enoate
CID 8936558
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 40984822
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8954598
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8023785
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(4-methoxyphenyl)acetate
CID 8870357
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
CID 9066299
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552445

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 41112874) is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is Cc1ccc(C(=O)N[C@@H](C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)C(C)C)cc1.
What is the InChIKey of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is OYISRHLOTUVIBZ-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-12(2)18(24-19(26)15-7-5-13(3)6-8-15)21(27)28-10-17(25)16(9-22)20-23-14(4)11-29-20/h5-8,11-12,16,18H,10H2,1-4H3,(H,24,26)/t16-,18-/m1/s1.
What are the key properties of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 413.50 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 41112874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).