2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

C15H24N4O3S — CID 108846765

IUPAC2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN1CCN(/C=C(/C#N)C(=O)NC(CCSC)C(=O)O)CC1
InChIInChI=1S/C15H24N4O3S/c1-3-18-5-7-19(8-6-18)11-12(10-16)14(20)17-13(15(21)22)4-9-23-2/h11,13H,3-9H2,1-2H3,(H,17,20)(H,21,22)/b12-11-
InChIKeyDJHMTBDBHQPNGR-QXMHVHEDSA-N
MW340.45 g/mol
LogP0.35
Rot. Bonds8

About 2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846765) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846765
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN1CCN(/C=C(/C#N)C(=O)NC(CCSC)C(=O)O)CC1
InChIInChI=1S/C15H24N4O3S/c1-3-18-5-7-19(8-6-18)11-12(10-16)14(20)17-13(15(21)22)4-9-23-2/h11,13H,3-9H2,1-2H3,(H,17,20)(H,21,22)/b12-11-
InChIKeyDJHMTBDBHQPNGR-QXMHVHEDSA-N
XLogP0.35
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-cyano-3-(4-methoxycarbonylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846895
2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846727
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-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846809
2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846783
2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylsulfanylbutanoic acid
CID 108834373
2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846665
2-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846721
2-[[(Z)-3-(4-benzylpiperazin-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845535
2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845565
2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846897
2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846824

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846765) is 2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CCN1CCN(/C=C(/C#N)C(=O)NC(CCSC)C(=O)O)CC1.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DJHMTBDBHQPNGR-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-3-18-5-7-19(8-6-18)11-12(10-16)14(20)17-13(15(21)22)4-9-23-2/h11,13H,3-9H2,1-2H3,(H,17,20)(H,21,22)/b12-11-.
What are the key properties of 2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 340.45 g/mol, XLogP of 0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).