2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid

C13H16BrNO4 — CID 60830109

IUPAC2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C13H16BrNO4/c1-3-9(2)15(8-13(17)18)12(16)7-5-10-4-6-11(14)19-10/h4-7,9H,3,8H2,1-2H3,(H,17,18)/b7-5+
InChIKeyQGTFSBXYVJIIMR-FNORWQNLSA-N
MW330.18 g/mol
LogP2.77
Rot. Bonds6

About 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid

2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid (PubChem CID 60830109) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
PubChem CID60830109
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)/C=C/c1ccc(Br)o1
InChIInChI=1S/C13H16BrNO4/c1-3-9(2)15(8-13(17)18)12(16)7-5-10-4-6-11(14)19-10/h4-7,9H,3,8H2,1-2H3,(H,17,18)/b7-5+
InChIKeyQGTFSBXYVJIIMR-FNORWQNLSA-N
XLogP2.77
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.77
H-Bond Donors ≤ 51
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-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid (CID 60830109) is 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)/C=C/c1ccc(Br)o1.
What is the InChIKey of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid?
The InChIKey is QGTFSBXYVJIIMR-FNORWQNLSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-3-9(2)15(8-13(17)18)12(16)7-5-10-4-6-11(14)19-10/h4-7,9H,3,8H2,1-2H3,(H,17,18)/b7-5+.
What are the key properties of 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid?
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid has a molecular weight of 330.18 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid is sourced from PubChem (CID 60830109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).