2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid

C18H21N3O5 — CID 108826941

IUPAC2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC(C(=O)O)C(C)C
InChIInChI=1S/C18H21N3O5/c1-4-26-18(25)13-7-5-6-8-14(13)21-16(22)12(9-19)10-20-15(11(2)3)17(23)24/h5-8,10-11,15,20H,4H2,1-3H3,(H,21,22)(H,23,24)/b12-10-
InChIKeyYIBQYMJMSVGMJH-BENRWUELSA-N
MW359.38 g/mol
LogP1.91
Rot. Bonds8

About 2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid

2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (PubChem CID 108826941) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
PubChem CID108826941
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC(C(=O)O)C(C)C
InChIInChI=1S/C18H21N3O5/c1-4-26-18(25)13-7-5-6-8-14(13)21-16(22)12(9-19)10-20-15(11(2)3)17(23)24/h5-8,10-11,15,20H,4H2,1-3H3,(H,21,22)(H,23,24)/b12-10-
InChIKeyYIBQYMJMSVGMJH-BENRWUELSA-N
XLogP1.91
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826867
ethyl 2-[[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]amino]benzoate
CID 108827190
ethyl 2-[[(Z)-2-cyano-3-[4-(dimethylamino)anilino]prop-2-enoyl]amino]benzoate
CID 108827075
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108826859
ethyl 2-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108827198
ethyl 2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827163
ethyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826980
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)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108851468
ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826979

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (CID 108826941) is 2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is CCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The InChIKey is YIBQYMJMSVGMJH-BENRWUELSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-4-26-18(25)13-7-5-6-8-14(13)21-16(22)12(9-19)10-20-15(11(2)3)17(23)24/h5-8,10-11,15,20H,4H2,1-3H3,(H,21,22)(H,23,24)/b12-10-.
What are the key properties of 2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid has a molecular weight of 359.38 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108826941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).