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

C11H19NO3 — CID 88762238

IUPAC3-[[(E)-2-ethylhex-2-enoyl]amino]propanoic acid
SMILESCCC/C=C(\CC)C(=O)NCCC(=O)O
InChIInChI=1S/C11H19NO3/c1-3-5-6-9(4-2)11(15)12-8-7-10(13)14/h6H,3-5,7-8H2,1-2H3,(H,12,15)(H,13,14)/b9-6+
InChIKeyKYUIFIOVLJMTCK-RMKNXTFCSA-N
MW213.28 g/mol
LogP1.71
Rot. Bonds7

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

3-[[(E)-2-ethylhex-2-enoyl]amino]propanoic acid (PubChem CID 88762238) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-[[(E)-2-ethylhex-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-2-ethylhex-2-enoyl]amino]propanoic acid
PubChem CID88762238
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name3-[[(E)-2-ethylhex-2-enoyl]amino]propanoic acid
SMILESCCC/C=C(\CC)C(=O)NCCC(=O)O
InChIInChI=1S/C11H19NO3/c1-3-5-6-9(4-2)11(15)12-8-7-10(13)14/h6H,3-5,7-8H2,1-2H3,(H,12,15)(H,13,14)/b9-6+
InChIKeyKYUIFIOVLJMTCK-RMKNXTFCSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.71
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)-2-ethylhex-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-2-ethylhex-2-enoyl]amino]propanoic acid (CID 88762238) is 3-[[(E)-2-ethylhex-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-2-ethylhex-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-2-ethylhex-2-enoyl]amino]propanoic acid is CCC/C=C(\CC)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(E)-2-ethylhex-2-enoyl]amino]propanoic acid?
The InChIKey is KYUIFIOVLJMTCK-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-5-6-9(4-2)11(15)12-8-7-10(13)14/h6H,3-5,7-8H2,1-2H3,(H,12,15)(H,13,14)/b9-6+.
What are the key properties of 3-[[(E)-2-ethylhex-2-enoyl]amino]propanoic acid?
3-[[(E)-2-ethylhex-2-enoyl]amino]propanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-ethylhex-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 88762238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).