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

C11H19NO3 — CID 43151827

IUPAC4-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid
SMILESCC/C=C(\C)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C11H19NO3/c1-4-6-9(2)11(15)12(3)8-5-7-10(13)14/h6H,4-5,7-8H2,1-3H3,(H,13,14)/b9-6+
InChIKeyFBPIDPWHWVXBJW-RMKNXTFCSA-N
MW213.28 g/mol
LogP1.67
Rot. Bonds6

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

4-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid (PubChem CID 43151827) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid
PubChem CID43151827
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid
SMILESCC/C=C(\C)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C11H19NO3/c1-4-6-9(2)11(15)12(3)8-5-7-10(13)14/h6H,4-5,7-8H2,1-3H3,(H,13,14)/b9-6+
InChIKeyFBPIDPWHWVXBJW-RMKNXTFCSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.67
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-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid (CID 43151827) is 4-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid is CC/C=C(\C)C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid?
The InChIKey is FBPIDPWHWVXBJW-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-6-9(2)11(15)12(3)8-5-7-10(13)14/h6H,4-5,7-8H2,1-3H3,(H,13,14)/b9-6+.
What are the key properties of 4-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid?
4-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43151827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).