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

C9H15NO3 — CID 24706514

IUPAC3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid
SMILESCC/C=C(\C)C(=O)NCCC(=O)O
InChIInChI=1S/C9H15NO3/c1-3-4-7(2)9(13)10-6-5-8(11)12/h4H,3,5-6H2,1-2H3,(H,10,13)(H,11,12)/b7-4+
InChIKeyNWAKUOPLWZEVNK-QPJJXVBHSA-N
MW185.22 g/mol
LogP0.93
Rot. Bonds5

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

3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid (PubChem CID 24706514) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid
PubChem CID24706514
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid
SMILESCC/C=C(\C)C(=O)NCCC(=O)O
InChIInChI=1S/C9H15NO3/c1-3-4-7(2)9(13)10-6-5-8(11)12/h4H,3,5-6H2,1-2H3,(H,10,13)(H,11,12)/b7-4+
InChIKeyNWAKUOPLWZEVNK-QPJJXVBHSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.93
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-methylpent-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid (CID 24706514) is 3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid is CC/C=C(\C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid?
The InChIKey is NWAKUOPLWZEVNK-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-4-7(2)9(13)10-6-5-8(11)12/h4H,3,5-6H2,1-2H3,(H,10,13)(H,11,12)/b7-4+.
What are the key properties of 3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid?
3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-methylpent-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 24706514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).