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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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).