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

C17H19N3O5 — CID 108845815

IUPAC4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid
SMILESCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)NCCCC(=O)O
InChIInChI=1S/C17H19N3O5/c1-2-25-17(24)13-6-3-4-7-14(13)20-11-12(10-18)16(23)19-9-5-8-15(21)22/h3-4,6-7,11,20H,2,5,8-9H2,1H3,(H,19,23)(H,21,22)/b12-11-
InChIKeyAQPUZIBIGLVWNM-QXMHVHEDSA-N
MW345.36 g/mol
LogP1.66
Rot. Bonds9

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

4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid (PubChem CID 108845815) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid
PubChem CID108845815
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid
SMILESCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)NCCCC(=O)O
InChIInChI=1S/C17H19N3O5/c1-2-25-17(24)13-6-3-4-7-14(13)20-11-12(10-18)16(23)19-9-5-8-15(21)22/h3-4,6-7,11,20H,2,5,8-9H2,1H3,(H,19,23)(H,21,22)/b12-11-
InChIKeyAQPUZIBIGLVWNM-QXMHVHEDSA-N
XLogP1.66
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

ethyl 2-[[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 868410
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108817943
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108854450
4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
CID 108846040
4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845787
ethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828383
ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108821672
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
4-[[(Z)-2-cyano-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoyl]amino]butanoic acid
CID 108846108
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826867
(Z)-N-butyl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108833765

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid (CID 108845815) is 4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid is CCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid?
The InChIKey is AQPUZIBIGLVWNM-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-2-25-17(24)13-6-3-4-7-14(13)20-11-12(10-18)16(23)19-9-5-8-15(21)22/h3-4,6-7,11,20H,2,5,8-9H2,1H3,(H,19,23)(H,21,22)/b12-11-.
What are the key properties of 4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid has a molecular weight of 345.36 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108845815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).