2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C13H21N3O3S — CID 108846727

IUPAC2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(/C=C(/C#N)C(=O)NC(CCSC)C(=O)O)CC
InChIInChI=1S/C13H21N3O3S/c1-4-16(5-2)9-10(8-14)12(17)15-11(13(18)19)6-7-20-3/h9,11H,4-7H2,1-3H3,(H,15,17)(H,18,19)/b10-9-
InChIKeyJQUNCGGACNPIHD-KTKRTIGZSA-N
MW299.40 g/mol
LogP1.06
Rot. Bonds9

About 2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846727) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846727
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(/C=C(/C#N)C(=O)NC(CCSC)C(=O)O)CC
InChIInChI=1S/C13H21N3O3S/c1-4-16(5-2)9-10(8-14)12(17)15-11(13(18)19)6-7-20-3/h9,11H,4-7H2,1-3H3,(H,15,17)(H,18,19)/b10-9-
InChIKeyJQUNCGGACNPIHD-KTKRTIGZSA-N
XLogP1.06
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.06
H-Bond Donors ≤ 52
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-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846783
2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846765
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108834373
2-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846696
2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846897
2-[[(Z)-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846626
2-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846721
2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846824
2-[[(Z)-3-(N-acetyl-3-aminoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846732
2-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846638
2-[[(Z)-3-(4-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846709
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846650

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846727) is 2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CCN(/C=C(/C#N)C(=O)NC(CCSC)C(=O)O)CC.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is JQUNCGGACNPIHD-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-16(5-2)9-10(8-14)12(17)15-11(13(18)19)6-7-20-3/h9,11H,4-7H2,1-3H3,(H,15,17)(H,18,19)/b10-9-.
What are the key properties of 2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 299.40 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).