[(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate

C19H25N3O5S — CID 7882569

IUPAC[(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)c(C)c1)C(C)C
InChIInChI=1S/C19H25N3O5S/c1-11(2)18(19(24)27-10-17(23)16(9-20)14(5)21)22-28(25,26)15-7-6-12(3)13(4)8-15/h6-8,11,16,18,21-22H,10H2,1-5H3/b21-14+/t16-,18+/m1/s1
InChIKeyLNCBAFBYVAHTKN-RUAFXOIQSA-N
MW407.49 g/mol
LogP1.90
Rot. Bonds9

About [(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate

[(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 7882569) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID7882569
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name[(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)c(C)c1)C(C)C
InChIInChI=1S/C19H25N3O5S/c1-11(2)18(19(24)27-10-17(23)16(9-20)14(5)21)22-28(25,26)15-7-6-12(3)13(4)8-15/h6-8,11,16,18,21-22H,10H2,1-5H3/b21-14+/t16-,18+/m1/s1
InChIKeyLNCBAFBYVAHTKN-RUAFXOIQSA-N
XLogP1.90
TPSA137.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
[2-(3-fluorophenyl)-2-oxoethyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 8676800
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490614
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
(3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate
CID 7647881
2-methylprop-2-enyl (2R)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 51969937
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2429146
2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567919
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
CID 7530683
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 41082773
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 5042428

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate (CID 7882569) is [(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate is [H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)c(C)c1)C(C)C.
What is the InChIKey of [(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is LNCBAFBYVAHTKN-RUAFXOIQSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-11(2)18(19(24)27-10-17(23)16(9-20)14(5)21)22-28(25,26)15-7-6-12(3)13(4)8-15/h6-8,11,16,18,21-22H,10H2,1-5H3/b21-14+/t16-,18+/m1/s1.
What are the key properties of [(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate?
[(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 407.49 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-4-imino-2-oxopentyl] (2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 7882569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).