[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C18H25N3O4S — CID 7634695

IUPAC[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C
InChIInChI=1S/C18H25N3O4S/c1-9(2)18(7,8-19)21-15(23)11(4)25-17(24)14-10(3)12(5)26-16(14)20-13(6)22/h9,11H,1-7H3,(H,20,22)(H,21,23)/t11-,18-/m1/s1
InChIKeyCQKBVZRHWLOLFK-ADLMAVQZSA-N
MW379.48 g/mol
LogP2.92
Rot. Bonds6

About [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7634695) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID7634695
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C
InChIInChI=1S/C18H25N3O4S/c1-9(2)18(7,8-19)21-15(23)11(4)25-17(24)14-10(3)12(5)26-16(14)20-13(6)22/h9,11H,1-7H3,(H,20,22)(H,21,23)/t11-,18-/m1/s1
InChIKeyCQKBVZRHWLOLFK-ADLMAVQZSA-N
XLogP2.92
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634694
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate
CID 18128449
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634644
[(2S)-1-amino-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483417
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634691
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949905
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 51937217
[1-oxo-1-(propylamino)propan-2-yl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 46625729
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-methylfuran-2-carboxylate
CID 18128445
2-O-[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634450
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7278666
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624963

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 7634695) is [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C.
What is the InChIKey of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is CQKBVZRHWLOLFK-ADLMAVQZSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-9(2)18(7,8-19)21-15(23)11(4)25-17(24)14-10(3)12(5)26-16(14)20-13(6)22/h9,11H,1-7H3,(H,20,22)(H,21,23)/t11-,18-/m1/s1.
What are the key properties of [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7634695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).