4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid

C10H13N3O4S — CID 173212283

IUPAC4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid
SMILESCSC(CNC(=O)C=CC(=O)O)C(=O)NCC#N
InChIInChI=1S/C10H13N3O4S/c1-18-7(10(17)12-5-4-11)6-13-8(14)2-3-9(15)16/h2-3,7H,5-6H2,1H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyYZDBWJWQPCLNQI-UHFFFAOYSA-N
MW271.30 g/mol
LogP-0.89
Rot. Bonds7

About 4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid

4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid (PubChem CID 173212283) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid
PubChem CID173212283
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid
SMILESCSC(CNC(=O)C=CC(=O)O)C(=O)NCC#N
InChIInChI=1S/C10H13N3O4S/c1-18-7(10(17)12-5-4-11)6-13-8(14)2-3-9(15)16/h2-3,7H,5-6H2,1H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyYZDBWJWQPCLNQI-UHFFFAOYSA-N
XLogP-0.89
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-(2-hydroxypropylamino)-4-oxobut-2-enoic acid
CID 71359161
4-(2-cyanoethylamino)-4-oxobut-2-enoic acid
CID 57301096
4-[(3-hydroxy-2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 77055688
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
N-ethyl-3-hydrazinyl-2-methylsulfanylpropanamide
CID 146385212
(E)-N-(cyanomethyl)pent-2-enamide
CID 131236211
(Z)-4-(2,3-dimethylheptylamino)-4-oxobut-2-enoic acid
CID 89188175
N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide
CID 63959995
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327
4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 91332809
(E)-4-[[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 87927896

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid (CID 173212283) is 4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid is CSC(CNC(=O)C=CC(=O)O)C(=O)NCC#N.
What is the InChIKey of 4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is YZDBWJWQPCLNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-18-7(10(17)12-5-4-11)6-13-8(14)2-3-9(15)16/h2-3,7H,5-6H2,1H3,(H,12,17)(H,13,14)(H,15,16).
What are the key properties of 4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid?
4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 271.30 g/mol, XLogP of -0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyanomethylamino)-2-methylsulfanyl-3-oxopropyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 173212283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).