4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid

C10H17NO3 — CID 24705645

IUPAC4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid
SMILESCC/C=C(\C)C(=O)NCCCC(=O)O
InChIInChI=1S/C10H17NO3/c1-3-5-8(2)10(14)11-7-4-6-9(12)13/h5H,3-4,6-7H2,1-2H3,(H,11,14)(H,12,13)/b8-5+
InChIKeyQZLMPPTUADJENV-VMPITWQZSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds6

About 4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid

4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid (PubChem CID 24705645) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid
PubChem CID24705645
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid
SMILESCC/C=C(\C)C(=O)NCCCC(=O)O
InChIInChI=1S/C10H17NO3/c1-3-5-8(2)10(14)11-7-4-6-9(12)13/h5H,3-4,6-7H2,1-2H3,(H,11,14)(H,12,13)/b8-5+
InChIKeyQZLMPPTUADJENV-VMPITWQZSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid (CID 24705645) is 4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid is CC/C=C(\C)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid?
The InChIKey is QZLMPPTUADJENV-VMPITWQZSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-5-8(2)10(14)11-7-4-6-9(12)13/h5H,3-4,6-7H2,1-2H3,(H,11,14)(H,12,13)/b8-5+.
What are the key properties of 4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid?
4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-methylpent-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 24705645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).