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

C14H22N4O5S — CID 108846897

IUPAC2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCOC(=O)NCCN/C=C(/C#N)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C14H22N4O5S/c1-3-23-14(22)17-6-5-16-9-10(8-15)12(19)18-11(13(20)21)4-7-24-2/h9,11,16H,3-7H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/b10-9-
InChIKeyIKFNPDKVSZPDGB-KTKRTIGZSA-N
MW358.42 g/mol
LogP0.05
Rot. Bonds11

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

2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 108846897) has the molecular formula C14H22N4O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID108846897
Molecular FormulaC14H22N4O5S
Molecular Weight358.42 g/mol
Exact Mass358.13
IUPAC Name2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCOC(=O)NCCN/C=C(/C#N)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C14H22N4O5S/c1-3-23-14(22)17-6-5-16-9-10(8-15)12(19)18-11(13(20)21)4-7-24-2/h9,11,16H,3-7H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/b10-9-
InChIKeyIKFNPDKVSZPDGB-KTKRTIGZSA-N
XLogP0.05
TPSA140.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846773
2-[[(Z)-2-cyano-3-(diethylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846727
2-[[(Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846638
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-methylsulfanylbutanoic acid
CID 108820233
2-[[(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846665
ethyl N-[2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108848762
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
tert-butyl N-[2-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108834658
2-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846721
2-[[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846783

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 108846897) is 2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is CCOC(=O)NCCN/C=C(/C#N)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IKFNPDKVSZPDGB-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H22N4O5S/c1-3-23-14(22)17-6-5-16-9-10(8-15)12(19)18-11(13(20)21)4-7-24-2/h9,11,16H,3-7H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/b10-9-.
What are the key properties of 2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 358.42 g/mol, XLogP of 0.05, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-[2-(ethoxycarbonylamino)ethylamino]prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108846897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).