3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid

C14H16BrNO5 — CID 102534682

IUPAC3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOc1cc(/C=C/C(=O)NCCC(=O)O)cc(Br)c1OC
InChIInChI=1S/C14H16BrNO5/c1-20-11-8-9(7-10(15)14(11)21-2)3-4-12(17)16-6-5-13(18)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H,18,19)/b4-3+
InChIKeyVJJLXDYIHNFBEF-ONEGZZNKSA-N
MW358.19 g/mol
LogP2.07
Rot. Bonds7

About 3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid

3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 102534682) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
PubChem CID102534682
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
SMILESCOc1cc(/C=C/C(=O)NCCC(=O)O)cc(Br)c1OC
InChIInChI=1S/C14H16BrNO5/c1-20-11-8-9(7-10(15)14(11)21-2)3-4-12(17)16-6-5-13(18)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H,18,19)/b4-3+
InChIKeyVJJLXDYIHNFBEF-ONEGZZNKSA-N
XLogP2.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide
CID 19201355
3-[[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767707
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90537887
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 19201958
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
(E)-N-[2-(N-methylanilino)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24560393
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
3-(3-bromo-4,5-dimethoxyphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4192142
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
3-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]propanoic acid
CID 131846364

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 102534682) is 3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid is COc1cc(/C=C/C(=O)NCCC(=O)O)cc(Br)c1OC.
What is the InChIKey of 3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is VJJLXDYIHNFBEF-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-20-11-8-9(7-10(15)14(11)21-2)3-4-12(17)16-6-5-13(18)19/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H,18,19)/b4-3+.
What are the key properties of 3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid?
3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 358.19 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 102534682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).