2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid

C11H19NO3 — CID 79263794

IUPAC2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)CCC(C)C
InChIInChI=1S/C11H19NO3/c1-4-7-12(8-11(14)15)10(13)6-5-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,14,15)
InChIKeyLKGUYICDVRWPQD-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.52
Rot. Bonds7

About 2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid

2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid (PubChem CID 79263794) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid
PubChem CID79263794
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)CCC(C)C
InChIInChI=1S/C11H19NO3/c1-4-7-12(8-11(14)15)10(13)6-5-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,14,15)
InChIKeyLKGUYICDVRWPQD-UHFFFAOYSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid?
The IUPAC name of 2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid (CID 79263794) is 2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid.
What is the SMILES notation for 2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid?
The canonical SMILES for 2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid is C=CCN(CC(=O)O)C(=O)CCC(C)C.
What is the InChIKey of 2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid?
The InChIKey is LKGUYICDVRWPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-7-12(8-11(14)15)10(13)6-5-9(2)3/h4,9H,1,5-8H2,2-3H3,(H,14,15).
What are the key properties of 2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid?
2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid has a molecular weight of 213.28 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methylpentanoyl(prop-2-enyl)amino]acetic acid is sourced from PubChem (CID 79263794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).