[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate

C15H21N3O5S2 — CID 46403872

IUPAC[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1cccs1)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C15H21N3O5S2/c1-10(2)15(4,9-16)18-14(20)11(3)23-12(19)8-17-25(21,22)13-6-5-7-24-13/h5-7,10-11,17H,8H2,1-4H3,(H,18,20)
InChIKeyYCHGRXYAMPNCCW-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.01
Rot. Bonds8

About [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate

[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate (PubChem CID 46403872) has the molecular formula C15H21N3O5S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate.

Molecular Properties

Compound Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate
PubChem CID46403872
Molecular FormulaC15H21N3O5S2
Molecular Weight387.48 g/mol
Exact Mass387.09
IUPAC Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1cccs1)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C15H21N3O5S2/c1-10(2)15(4,9-16)18-14(20)11(3)23-12(19)8-17-25(21,22)13-6-5-7-24-13/h5-7,10-11,17H,8H2,1-4H3,(H,18,20)
InChIKeyYCHGRXYAMPNCCW-UHFFFAOYSA-N
XLogP1.01
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 46791507
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 30031185
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(thiophen-2-ylsulfonylamino)acetate
CID 55705049
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 43065296
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 46646799
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 46790063
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320779
N-(2-methylprop-2-enyl)thiophene-2-sulfonamide
CID 114616390
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363287
2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid
CID 119199790
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18128343
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 9458294

Frequently Asked Questions

What is the IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate?
The IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate (CID 46403872) is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate.
What is the SMILES notation for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate?
The canonical SMILES for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate is CC(OC(=O)CNS(=O)(=O)c1cccs1)C(=O)NC(C)(C#N)C(C)C.
What is the InChIKey of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate?
The InChIKey is YCHGRXYAMPNCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S2/c1-10(2)15(4,9-16)18-14(20)11(3)23-12(19)8-17-25(21,22)13-6-5-7-24-13/h5-7,10-11,17H,8H2,1-4H3,(H,18,20).
What are the key properties of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate?
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate has a molecular weight of 387.48 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate is sourced from PubChem (CID 46403872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).