2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid

C16H20BrNO4 — CID 102534622

IUPAC2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C16H20BrNO4/c1-4-22-13-7-6-12(17)9-11(13)5-8-14(19)18-15(10(2)3)16(20)21/h5-10,15H,4H2,1-3H3,(H,18,19)(H,20,21)/b8-5+
InChIKeyLBZBPGYXLJPXOI-VMPITWQZSA-N
MW370.24 g/mol
LogP3.09
Rot. Bonds7

About 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid

2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 102534622) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID102534622
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCCOc1ccc(Br)cc1/C=C/C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C16H20BrNO4/c1-4-22-13-7-6-12(17)9-11(13)5-8-14(19)18-15(10(2)3)16(20)21/h5-10,15H,4H2,1-3H3,(H,18,19)(H,20,21)/b8-5+
InChIKeyLBZBPGYXLJPXOI-VMPITWQZSA-N
XLogP3.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-2-ethoxyphenyl)-N-tert-butylprop-2-enamide
CID 734157
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360
(E)-N-(4-bromo-2-chlorophenyl)-3-(5-bromo-2-ethoxyphenyl)prop-2-enamide
CID 53267913
propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate
CID 4670239
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
3-(5-bromo-2-methoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252922
(2R)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750365
3-(5-bromo-2-ethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 4096467
3-(5-bromo-2-ethoxyphenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 1182153
3-(5-bromo-2-ethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4099886
2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid
CID 131846401
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822561

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (CID 102534622) is 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is CCOc1ccc(Br)cc1/C=C/C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is LBZBPGYXLJPXOI-VMPITWQZSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-4-22-13-7-6-12(17)9-11(13)5-8-14(19)18-15(10(2)3)16(20)21/h5-10,15H,4H2,1-3H3,(H,18,19)(H,20,21)/b8-5+.
What are the key properties of 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 370.24 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 102534622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).