2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid

C9H13N3O6S — CID 23275236

IUPAC2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid
SMILESCO/N=C(/C#N)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H13N3O6S/c1-18-12-7(5-10)8(13)11-6(9(14)15)3-4-19(2,16)17/h6H,3-4H2,1-2H3,(H,11,13)(H,14,15)/b12-7-
InChIKeyIISLXKSCBOJISI-GHXNOFRVSA-N
MW291.29 g/mol
LogP-1.48
Rot. Bonds7

About 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid

2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 23275236) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID23275236
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid
SMILESCO/N=C(/C#N)C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H13N3O6S/c1-18-12-7(5-10)8(13)11-6(9(14)15)3-4-19(2,16)17/h6H,3-4H2,1-2H3,(H,11,13)(H,14,15)/b12-7-
InChIKeyIISLXKSCBOJISI-GHXNOFRVSA-N
XLogP-1.48
TPSA145.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid 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

2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-3-methylsulfonylpropanoic acid
CID 23274937
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
CID 13048615
(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
CID 5364079
2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
CID 61161610
4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 61169812
2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43358799
2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 61188645
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
CID 81078355
2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 61233958
4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 21402561

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid (CID 23275236) is 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid is CO/N=C(/C#N)C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is IISLXKSCBOJISI-GHXNOFRVSA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-18-12-7(5-10)8(13)11-6(9(14)15)3-4-19(2,16)17/h6H,3-4H2,1-2H3,(H,11,13)(H,14,15)/b12-7-.
What are the key properties of 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid?
2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 291.29 g/mol, XLogP of -1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-cyano-2-methoxyiminoacetyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 23275236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).