(Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C14H16BrNO3 — CID 55168117

IUPAC(Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC(C)c1ccccc1Br
InChIInChI=1S/C14H16BrNO3/c1-8(9(2)14(18)19)13(17)16-10(3)11-6-4-5-7-12(11)15/h4-7,10H,1-3H3,(H,16,17)(H,18,19)/b9-8-
InChIKeyPEINVXLPSARKSZ-HJWRWDBZSA-N
MW326.19 g/mol
LogP3.05
Rot. Bonds4

About (Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55168117) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is (Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55168117
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name(Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC(C)c1ccccc1Br
InChIInChI=1S/C14H16BrNO3/c1-8(9(2)14(18)19)13(17)16-10(3)11-6-4-5-7-12(11)15/h4-7,10H,1-3H3,(H,16,17)(H,18,19)/b9-8-
InChIKeyPEINVXLPSARKSZ-HJWRWDBZSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic 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

2-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 42998507
2-bromo-N-[1-(2-bromophenyl)ethyl]-2-methylpropanamide
CID 114327349
N-[(1R)-1-(2-bromophenyl)ethyl]-2,2-difluoroacetamide
CID 103515890
(E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 43402242
2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide
CID 81383036
2-amino-N-[1-(2-bromophenyl)ethyl]-3-phenylpropanamide
CID 43701793
3-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-2-methylbutanamide
CID 113416387
3-[[(1S)-1-(2-bromophenyl)ethyl]amino]butanoic acid
CID 81383676
4-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 55027225
N-[1-(2-bromophenyl)ethyl]cyclopropanecarboxamide
CID 18111915
N-[(1R)-1-(2-bromophenyl)ethyl]cyclopropanecarboxamide
CID 9220068
4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992980

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55168117) is (Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)NC(C)c1ccccc1Br.
What is the InChIKey of (Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is PEINVXLPSARKSZ-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-8(9(2)14(18)19)13(17)16-10(3)11-6-4-5-7-12(11)15/h4-7,10H,1-3H3,(H,16,17)(H,18,19)/b9-8-.
What are the key properties of (Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 326.19 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55168117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).