4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C11H17N3O6S — CID 87927235

IUPAC4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C#N)NC(=O)C(CS(C)(=O)=O)NC(=O)CCC(=O)O
InChIInChI=1S/C11H17N3O6S/c1-7(5-12)13-11(18)8(6-21(2,19)20)14-9(15)3-4-10(16)17/h7-8H,3-4,6H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyRPRXGVBGBKCJNT-UHFFFAOYSA-N
MW319.34 g/mol
LogP-1.59
Rot. Bonds8

About 4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 87927235) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID87927235
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C#N)NC(=O)C(CS(C)(=O)=O)NC(=O)CCC(=O)O
InChIInChI=1S/C11H17N3O6S/c1-7(5-12)13-11(18)8(6-21(2,19)20)14-9(15)3-4-10(16)17/h7-8H,3-4,6H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyRPRXGVBGBKCJNT-UHFFFAOYSA-N
XLogP-1.59
TPSA153.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic 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

Pantocin B
CID 10637614
(3S)-3-amino-4-[[(2R)-1-methoxy-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 44383280
N~2~-Acetyl-N-(2-sulfoethyl)-L-alpha-asparagine
CID 13631007
Asn-Met(O)
CID 91746315
(2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
CID 101033114
(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid
CID 22795535
(3S)-4-amino-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 22798687
4-[(2-Aminopropanoylamino)methylamino]-2-methylsulfonyl-4-oxobutanoic acid
CID 85214812
(2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 87359353
2-Amino-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 87359356
4-[[1-[Cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927154
4-[[1-(2-Cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 87927157

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 87927235) is 4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C#N)NC(=O)C(CS(C)(=O)=O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is RPRXGVBGBKCJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-7(5-12)13-11(18)8(6-21(2,19)20)14-9(15)3-4-10(16)17/h7-8H,3-4,6H2,1-2H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 319.34 g/mol, XLogP of -1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-cyanoethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87927235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).