3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid

C19H16BrClN2O4 — CID 2254916

IUPAC3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H16BrClN2O4/c20-14-5-3-13(4-6-14)18(26)23-16(19(27)22-10-9-17(24)25)11-12-1-7-15(21)8-2-12/h1-8,11H,9-10H2,(H,22,27)(H,23,26)(H,24,25)/b16-11-
InChIKeyYIJKQGXZKOKONA-WJDWOHSUSA-N
MW451.70 g/mol
LogP3.46
Rot. Bonds7

About 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid

3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 2254916) has the molecular formula C19H16BrClN2O4 and a molecular weight of 451.70 g/mol. Its IUPAC name is 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID2254916
Molecular FormulaC19H16BrClN2O4
Molecular Weight451.70 g/mol
Exact Mass450.00
IUPAC Name3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H16BrClN2O4/c20-14-5-3-13(4-6-14)18(26)23-16(19(27)22-10-9-17(24)25)11-12-1-7-15(21)8-2-12/h1-8,11H,9-10H2,(H,22,27)(H,23,26)(H,24,25)/b16-11-
InChIKeyYIJKQGXZKOKONA-WJDWOHSUSA-N
XLogP3.46
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.70
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic 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

N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 2910041
6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 22301297
3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 7290554
4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 2909772
2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 3126165
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
CID 7263753
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid
CID 2270042
N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide
CID 2177928
N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5438976
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate
CID 2850824
(2R)-2-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2282287

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid (CID 2254916) is 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid is O=C(O)CCNC(=O)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is YIJKQGXZKOKONA-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H16BrClN2O4/c20-14-5-3-13(4-6-14)18(26)23-16(19(27)22-10-9-17(24)25)11-12-1-7-15(21)8-2-12/h1-8,11H,9-10H2,(H,22,27)(H,23,26)(H,24,25)/b16-11-.
What are the key properties of 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 451.70 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 2254916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).