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

C13H14N4O3 — CID 108817672

IUPAC3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/NCc1ccncc1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H14N4O3/c14-7-11(13(20)17-6-3-12(18)19)9-16-8-10-1-4-15-5-2-10/h1-2,4-5,9,16H,3,6,8H2,(H,17,20)(H,18,19)/b11-9-
InChIKeyOAQXPGQCOQPHLK-LUAWRHEFSA-N
MW274.28 g/mol
LogP0.17
Rot. Bonds7

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

3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid (PubChem CID 108817672) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid
PubChem CID108817672
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/NCc1ccncc1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H14N4O3/c14-7-11(13(20)17-6-3-12(18)19)9-16-8-10-1-4-15-5-2-10/h1-2,4-5,9,16H,3,6,8H2,(H,17,20)(H,18,19)/b11-9-
InChIKeyOAQXPGQCOQPHLK-LUAWRHEFSA-N
XLogP0.17
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.17
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

(Z)-2-cyano-N-propyl-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108820282
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108833309
(Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108837020
4-[[(Z)-3-[(4-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846121
3-[[(Z)-2-cyano-3-(2-phenylethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817592
4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid
CID 108845931
3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid
CID 108817735
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
4-[[(Z)-2-cyano-3-(pyridin-2-ylmethylamino)prop-2-enoyl]amino]butanoic acid
CID 108845918
3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoic acid
CID 108829093
3-(benzylamino)-2-cyano-N-ethylprop-2-enamide
CID 71410822
4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819164

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid (CID 108817672) is 3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid is N#C/C(=C/NCc1ccncc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid?
The InChIKey is OAQXPGQCOQPHLK-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H14N4O3/c14-7-11(13(20)17-6-3-12(18)19)9-16-8-10-1-4-15-5-2-10/h1-2,4-5,9,16H,3,6,8H2,(H,17,20)(H,18,19)/b11-9-.
What are the key properties of 3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).