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

C13H23NO3 — CID 60825844

IUPAC4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid
SMILESCC/C=C(\C)C(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H23NO3/c1-5-7-11(4)13(17)14(10(2)3)9-6-8-12(15)16/h7,10H,5-6,8-9H2,1-4H3,(H,15,16)/b11-7+
InChIKeyHDDYGGFWWOKGPO-YRNVUSSQSA-N
MW241.33 g/mol
LogP2.44
Rot. Bonds7

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

4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid (PubChem CID 60825844) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid
PubChem CID60825844
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid
SMILESCC/C=C(\C)C(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C13H23NO3/c1-5-7-11(4)13(17)14(10(2)3)9-6-8-12(15)16/h7,10H,5-6,8-9H2,1-4H3,(H,15,16)/b11-7+
InChIKeyHDDYGGFWWOKGPO-YRNVUSSQSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
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 4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid (CID 60825844) is 4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid is CC/C=C(\C)C(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid?
The InChIKey is HDDYGGFWWOKGPO-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-7-11(4)13(17)14(10(2)3)9-6-8-12(15)16/h7,10H,5-6,8-9H2,1-4H3,(H,15,16)/b11-7+.
What are the key properties of 4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid?
4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60825844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).