4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid

C14H16N4O3 — CID 108845918

IUPAC4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/NCc1ccccn1)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H16N4O3/c15-8-11(14(21)18-7-3-5-13(19)20)9-16-10-12-4-1-2-6-17-12/h1-2,4,6,9,16H,3,5,7,10H2,(H,18,21)(H,19,20)/b11-9-
InChIKeyQNCDICYXWOWEIQ-LUAWRHEFSA-N
MW288.31 g/mol
LogP0.56
Rot. Bonds8

About 4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid

4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid (PubChem CID 108845918) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid
PubChem CID108845918
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/NCc1ccccn1)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H16N4O3/c15-8-11(14(21)18-7-3-5-13(19)20)9-16-10-12-4-1-2-6-17-12/h1-2,4,6,9,16H,3,5,7,10H2,(H,18,21)(H,19,20)/b11-9-
InChIKeyQNCDICYXWOWEIQ-LUAWRHEFSA-N
XLogP0.56
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846121
(Z)-N-(4-bromophenyl)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enamide
CID 108814930
4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
CID 108846010
3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817672
4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid
CID 108845931
(Z)-2-cyano-N-(5-hydroxynaphthalen-1-yl)-3-(pyridin-2-ylmethylamino)prop-2-enamide
CID 108842938
6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid
CID 108835113
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(pyridin-2-ylmethylamino)prop-2-enenitrile
CID 108861898
6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845370
3-[[(Z)-2-cyano-3-(2-phenylethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817592
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
4-[[(Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]butanoic acid
CID 108846136

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid (CID 108845918) is 4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid is N#C/C(=C/NCc1ccccn1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid?
The InChIKey is QNCDICYXWOWEIQ-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H16N4O3/c15-8-11(14(21)18-7-3-5-13(19)20)9-16-10-12-4-1-2-6-17-12/h1-2,4,6,9,16H,3,5,7,10H2,(H,18,21)(H,19,20)/b11-9-.
What are the key properties of 4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid has a molecular weight of 288.31 g/mol, XLogP of 0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108845918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).