3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid

C6H8BrNO3 — CID 73441698

IUPAC3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)/C=C/Br
InChIInChI=1S/C6H8BrNO3/c7-3-1-5(9)8-4-2-6(10)11/h1,3H,2,4H2,(H,8,9)(H,10,11)/b3-1+
InChIKeyADEPTNFNAGAACW-HNQUOIGGSA-N
MW222.04 g/mol
LogP0.49
Rot. Bonds4

About 3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid

3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid (PubChem CID 73441698) has the molecular formula C6H8BrNO3 and a molecular weight of 222.04 g/mol. Its IUPAC name is 3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid
PubChem CID73441698
Molecular FormulaC6H8BrNO3
Molecular Weight222.04 g/mol
Exact Mass220.97
IUPAC Name3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)/C=C/Br
InChIInChI=1S/C6H8BrNO3/c7-3-1-5(9)8-4-2-6(10)11/h1,3H,2,4H2,(H,8,9)(H,10,11)/b3-1+
InChIKeyADEPTNFNAGAACW-HNQUOIGGSA-N
XLogP0.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.04
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid (CID 73441698) is 3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid is O=C(O)CCNC(=O)/C=C/Br.
What is the InChIKey of 3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid?
The InChIKey is ADEPTNFNAGAACW-HNQUOIGGSA-N. The full InChI is InChI=1S/C6H8BrNO3/c7-3-1-5(9)8-4-2-6(10)11/h1,3H,2,4H2,(H,8,9)(H,10,11)/b3-1+.
What are the key properties of 3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid?
3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid has a molecular weight of 222.04 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-bromoprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 73441698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).