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

C10H15N3O6S — CID 87927463

IUPAC4-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCS(=O)(=O)CC(NC(=O)CCC(=O)O)C(=O)NCC#N
InChIInChI=1S/C10H15N3O6S/c1-20(18,19)6-7(10(17)12-5-4-11)13-8(14)2-3-9(15)16/h7H,2-3,5-6H2,1H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyNPUZYCLFJNZOLR-UHFFFAOYSA-N
MW305.31 g/mol
LogP-1.98
Rot. Bonds8

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

4-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 87927463) has the molecular formula C10H15N3O6S and a molecular weight of 305.31 g/mol. Its IUPAC name is 4-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID87927463
Molecular FormulaC10H15N3O6S
Molecular Weight305.31 g/mol
Exact Mass305.07
IUPAC Name4-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCS(=O)(=O)CC(NC(=O)CCC(=O)O)C(=O)NCC#N
InChIInChI=1S/C10H15N3O6S/c1-20(18,19)6-7(10(17)12-5-4-11)13-8(14)2-3-9(15)16/h7H,2-3,5-6H2,1H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyNPUZYCLFJNZOLR-UHFFFAOYSA-N
XLogP-1.98
TPSA153.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[1-(cyanomethylamino)-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
N-(2-Sulfoethyl)-L-alpha-asparagine
CID 14186150
Asn-Met(O)
CID 91746315
CID 139245394
CID 139245394
(2S)-4-[[[(2S)-2-aminopropanoyl]amino]methylamino]-2-methylsulfonyl-4-oxobutanoic acid
CID 101033114
3-Amino-4-oxo-4-(2-sulfoethylamino)butanoic acid
CID 14186149
(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfanylethyl]amino]-4-oxobutanoic acid
CID 22795534
(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
(3S)-3-amino-4-oxo-4-(3-sulfopropylamino)butanoic acid
CID 59745200

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 87927463) is 4-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CS(=O)(=O)CC(NC(=O)CCC(=O)O)C(=O)NCC#N.
What is the InChIKey of 4-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is NPUZYCLFJNZOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O6S/c1-20(18,19)6-7(10(17)12-5-4-11)13-8(14)2-3-9(15)16/h7H,2-3,5-6H2,1H3,(H,12,17)(H,13,14)(H,15,16).
What are the key properties of 4-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 305.31 g/mol, XLogP of -1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87927463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).