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

C12H12N4O3 — CID 108817735

IUPAC3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/Nc1cccnc1)C(=O)NCCC(=O)O
InChIInChI=1S/C12H12N4O3/c13-6-9(12(19)15-5-3-11(17)18)7-16-10-2-1-4-14-8-10/h1-2,4,7-8,16H,3,5H2,(H,15,19)(H,17,18)/b9-7-
InChIKeyHDQSLVDHNIMKFD-CLFYSBASSA-N
MW260.25 g/mol
LogP0.49
Rot. Bonds6

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

3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid (PubChem CID 108817735) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid
PubChem CID108817735
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/Nc1cccnc1)C(=O)NCCC(=O)O
InChIInChI=1S/C12H12N4O3/c13-6-9(12(19)15-5-3-11(17)18)7-16-10-2-1-4-14-8-10/h1-2,4,7-8,16H,3,5H2,(H,15,19)(H,17,18)/b9-7-
InChIKeyHDQSLVDHNIMKFD-CLFYSBASSA-N
XLogP0.49
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.49
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

3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide
CID 108833372
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide
CID 108829283
3-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817672
3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108817702
3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817610
3-[[(Z)-2-cyano-3-(2-fluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108817690
(Z)-2-cyano-N-cyclododecyl-3-(pyridin-3-ylamino)prop-2-enamide
CID 108862706
3-(pyridin-3-ylcarbamoylamino)propanoic acid
CID 61187643
(Z)-2-cyano-3-(4-fluoroanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837358
4-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819227
3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817658

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid (CID 108817735) is 3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid is N#C/C(=C/Nc1cccnc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid?
The InChIKey is HDQSLVDHNIMKFD-CLFYSBASSA-N. The full InChI is InChI=1S/C12H12N4O3/c13-6-9(12(19)15-5-3-11(17)18)7-16-10-2-1-4-14-8-10/h1-2,4,7-8,16H,3,5H2,(H,15,19)(H,17,18)/b9-7-.
What are the key properties of 3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid has a molecular weight of 260.25 g/mol, XLogP of 0.49, 6 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-3-ylamino)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).