3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid

C13H13N3O3 — CID 108817698

IUPAC3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/Nc1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H13N3O3/c14-8-10(13(19)15-7-6-12(17)18)9-16-11-4-2-1-3-5-11/h1-5,9,16H,6-7H2,(H,15,19)(H,17,18)/b10-9-
InChIKeyVJFAJSBGBONQTJ-KTKRTIGZSA-N
MW259.27 g/mol
LogP1.10
Rot. Bonds6

About 3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid

3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid (PubChem CID 108817698) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
PubChem CID108817698
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/Nc1ccccc1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H13N3O3/c14-8-10(13(19)15-7-6-12(17)18)9-16-11-4-2-1-3-5-11/h1-5,9,16H,6-7H2,(H,15,19)(H,17,18)/b10-9-
InChIKeyVJFAJSBGBONQTJ-KTKRTIGZSA-N
XLogP1.10
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid
CID 108817735
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
3-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108817702
3-[[(Z)-2-cyano-3-(2-phenylethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817592
4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906
(Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829246
3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817561
3-[[(Z)-2-cyano-3-(2-phenylsulfanylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817651
3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817658
4-[[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]amino]butanoic acid
CID 108845798
6-[[(Z)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845258

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid (CID 108817698) is 3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid is N#C/C(=C/Nc1ccccc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid?
The InChIKey is VJFAJSBGBONQTJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-8-10(13(19)15-7-6-12(17)18)9-16-11-4-2-1-3-5-11/h1-5,9,16H,6-7H2,(H,15,19)(H,17,18)/b10-9-.
What are the key properties of 3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid?
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).