3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid

C11H19NO3 — CID 75383476

IUPAC3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid
SMILESC/C(=C\C(=O)NCCC(=O)O)C(C)(C)C
InChIInChI=1S/C11H19NO3/c1-8(11(2,3)4)7-9(13)12-6-5-10(14)15/h7H,5-6H2,1-4H3,(H,12,13)(H,14,15)/b8-7+
InChIKeyPYWMCDCMXGBQPK-BQYQJAHWSA-N
MW213.28 g/mol
LogP1.57
Rot. Bonds4

About 3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid

3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid (PubChem CID 75383476) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid
PubChem CID75383476
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid
SMILESC/C(=C\C(=O)NCCC(=O)O)C(C)(C)C
InChIInChI=1S/C11H19NO3/c1-8(11(2,3)4)7-9(13)12-6-5-10(14)15/h7H,5-6H2,1-4H3,(H,12,13)(H,14,15)/b8-7+
InChIKeyPYWMCDCMXGBQPK-BQYQJAHWSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.57
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)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid (CID 75383476) is 3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid is C/C(=C\C(=O)NCCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid?
The InChIKey is PYWMCDCMXGBQPK-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(11(2,3)4)7-9(13)12-6-5-10(14)15/h7H,5-6H2,1-4H3,(H,12,13)(H,14,15)/b8-7+.
What are the key properties of 3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid?
3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 75383476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).