2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid

C12H19N3O3S — CID 108820233

IUPAC2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCNC(=O)/C(C#N)=C\NC(CCSC)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-3-5-14-11(16)9(7-13)8-15-10(12(17)18)4-6-19-2/h8,10,15H,3-6H2,1-2H3,(H,14,16)(H,17,18)/b9-8-
InChIKeyUYEHYBHGLDIMDW-HJWRWDBZSA-N
MW285.37 g/mol
LogP0.72
Rot. Bonds9

About 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108820233) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108820233
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCNC(=O)/C(C#N)=C\NC(CCSC)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-3-5-14-11(16)9(7-13)8-15-10(12(17)18)4-6-19-2/h8,10,15H,3-6H2,1-2H3,(H,14,16)(H,17,18)/b9-8-
InChIKeyUYEHYBHGLDIMDW-HJWRWDBZSA-N
XLogP0.72
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108836971
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108834373
2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylpentanoic acid
CID 108820232
3-[[(Z)-3-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816132
2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846897
2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846727
2-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108848852
2-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846721
2-[[(Z)-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846626
2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846824
2-[[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846836
methyl 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]acetate
CID 108820474

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid (CID 108820233) is 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid is CCCNC(=O)/C(C#N)=C\NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UYEHYBHGLDIMDW-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-5-14-11(16)9(7-13)8-15-10(12(17)18)4-6-19-2/h8,10,15H,3-6H2,1-2H3,(H,14,16)(H,17,18)/b9-8-.
What are the key properties of 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 285.37 g/mol, XLogP of 0.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108820233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).