3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid

C13H13ClN4O3 — CID 108817658

IUPAC3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/Nc1ccc(N)c(Cl)c1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H13ClN4O3/c14-10-5-9(1-2-11(10)16)18-7-8(6-15)13(21)17-4-3-12(19)20/h1-2,5,7,18H,3-4,16H2,(H,17,21)(H,19,20)/b8-7-
InChIKeyHSZXVPABUMUNEP-FPLPWBNLSA-N
MW308.73 g/mol
LogP1.33
Rot. Bonds6

About 3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid

3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (PubChem CID 108817658) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
PubChem CID108817658
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/Nc1ccc(N)c(Cl)c1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H13ClN4O3/c14-10-5-9(1-2-11(10)16)18-7-8(6-15)13(21)17-4-3-12(19)20/h1-2,5,7,18H,3-4,16H2,(H,17,21)(H,19,20)/b8-7-
InChIKeyHSZXVPABUMUNEP-FPLPWBNLSA-N
XLogP1.33
TPSA128.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-[[(Z)-2-cyano-3-(3,4-dichloroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845801
(Z)-3-(4-amino-3-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836633
(Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839617
4-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846032
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844784
3-[[(Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817610
4-[[(Z)-3-(4-chloroanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108845906
(Z)-N-(4-acetylphenyl)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enamide
CID 108856337
(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide
CID 108859670
4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846089
3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817561

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (CID 108817658) is 3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is N#C/C(=C/Nc1ccc(N)c(Cl)c1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The InChIKey is HSZXVPABUMUNEP-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c14-10-5-9(1-2-11(10)16)18-7-8(6-15)13(21)17-4-3-12(19)20/h1-2,5,7,18H,3-4,16H2,(H,17,21)(H,19,20)/b8-7-.
What are the key properties of 3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid has a molecular weight of 308.73 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).