4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid

C11H17N3O6S — CID 87993725

IUPAC4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid
SMILESCS(=O)(=O)C(CNC(=O)CCC(=O)O)C(=O)NCCC#N
InChIInChI=1S/C11H17N3O6S/c1-21(19,20)8(11(18)13-6-2-5-12)7-14-9(15)3-4-10(16)17/h8H,2-4,6-7H2,1H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyMWDMKFCQNMUFMF-UHFFFAOYSA-N
MW319.34 g/mol
LogP-1.59
Rot. Bonds9

About 4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid

4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid (PubChem CID 87993725) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid
PubChem CID87993725
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid
SMILESCS(=O)(=O)C(CNC(=O)CCC(=O)O)C(=O)NCCC#N
InChIInChI=1S/C11H17N3O6S/c1-21(19,20)8(11(18)13-6-2-5-12)7-14-9(15)3-4-10(16)17/h8H,2-4,6-7H2,1H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyMWDMKFCQNMUFMF-UHFFFAOYSA-N
XLogP-1.59
TPSA153.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
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

Computed Properties (RDKit)

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

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Related Compounds

4-(cyanomethylamino)-4-oxobutanoic acid
CID 23023570
3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 54925711
N-(2-cyanoethyl)butanamide
CID 14899794
3-cyano-N-(2-methylpropyl)propanamide
CID 82111206
4-[2-(dimethylsulfamoyl)ethylamino]-4-oxobutanoic acid
CID 106334792
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid
CID 24707186
(2S)-N-(2-cyanoethyl)-2-(methylamino)propanamide
CID 94522697
N-(2-cyanoethyl)-2-hydroxy-2-phenylacetamide
CID 107168333
2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid
CID 43442289
4-[2,2-bis(methylsulfonyl)ethoxyamino]-4-oxobutanoic acid
CID 174958379
5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933016
2-(2-aminopropylsulfonyl)-N-(2-cyanoethyl)acetamide
CID 81190030

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid (CID 87993725) is 4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid is CS(=O)(=O)C(CNC(=O)CCC(=O)O)C(=O)NCCC#N.
What is the InChIKey of 4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid?
The InChIKey is MWDMKFCQNMUFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-21(19,20)8(11(18)13-6-2-5-12)7-14-9(15)3-4-10(16)17/h8H,2-4,6-7H2,1H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid?
4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid has a molecular weight of 319.34 g/mol, XLogP of -1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-cyanoethylamino)-2-methylsulfonyl-3-oxopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87993725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).