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

C15H20N4O4S — CID 51937217

IUPAC[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCC(=O)Nc1nc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)cs1
InChIInChI=1S/C15H20N4O4S/c1-8(2)15(5,7-16)19-12(21)9(3)23-13(22)11-6-24-14(18-11)17-10(4)20/h6,8-9H,1-5H3,(H,19,21)(H,17,18,20)/t9-,15+/m0/s1
InChIKeyPSHCEOIQQSKEJO-BJOHPYRUSA-N
MW352.42 g/mol
LogP1.70
Rot. Bonds6

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

[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate (PubChem CID 51937217) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
PubChem CID51937217
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Name[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCC(=O)Nc1nc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)cs1
InChIInChI=1S/C15H20N4O4S/c1-8(2)15(5,7-16)19-12(21)9(3)23-13(22)11-6-24-14(18-11)17-10(4)20/h6,8-9H,1-5H3,(H,19,21)(H,17,18,20)/t9-,15+/m0/s1
InChIKeyPSHCEOIQQSKEJO-BJOHPYRUSA-N
XLogP1.70
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949905
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605269
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634695
[(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-chloroanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605270
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 51912085
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 133058956
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605545
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-methylfuran-2-carboxylate
CID 18128445
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605222
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18128343
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834905

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate (CID 51937217) is [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate is CC(=O)Nc1nc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)cs1.
What is the InChIKey of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
The InChIKey is PSHCEOIQQSKEJO-BJOHPYRUSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-8(2)15(5,7-16)19-12(21)9(3)23-13(22)11-6-24-14(18-11)17-10(4)20/h6,8-9H,1-5H3,(H,19,21)(H,17,18,20)/t9-,15+/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 51937217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).