2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid

C18H15BrN2O4 — CID 3126165

IUPAC2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(=Cc1ccccc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O4/c19-14-8-6-13(7-9-14)17(24)21-15(18(25)20-11-16(22)23)10-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,25)(H,21,24)(H,22,23)
InChIKeyJYIYOIFDGIEREV-UHFFFAOYSA-N
MW403.23 g/mol
LogP2.42
Rot. Bonds6

About 2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid

2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid (PubChem CID 3126165) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
PubChem CID3126165
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C(=Cc1ccccc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrN2O4/c19-14-8-6-13(7-9-14)17(24)21-15(18(25)20-11-16(22)23)10-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,25)(H,21,24)(H,22,23)
InChIKeyJYIYOIFDGIEREV-UHFFFAOYSA-N
XLogP2.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685
N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5438976
2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 2909548
6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 22301297
N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 2910041
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2254916
N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1316968
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate
CID 2850824
N-[(Z)-3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2186045
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 4279184

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid (CID 3126165) is 2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid is O=C(O)CNC(=O)C(=Cc1ccccc1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid?
The InChIKey is JYIYOIFDGIEREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c19-14-8-6-13(7-9-14)17(24)21-15(18(25)20-11-16(22)23)10-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,25)(H,21,24)(H,22,23).
What are the key properties of 2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid?
2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid has a molecular weight of 403.23 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 3126165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).