2-(2-methylprop-2-enoylamino)pentanoic acid

C9H15NO3 — CID 18798150

IUPAC2-(2-methylprop-2-enoylamino)pentanoic acid
SMILESC=C(C)C(=O)NC(CCC)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-5-7(9(12)13)10-8(11)6(2)3/h7H,2,4-5H2,1,3H3,(H,10,11)(H,12,13)
InChIKeyIGCYERMXSQAHIU-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.93
Rot. Bonds5

About 2-(2-methylprop-2-enoylamino)pentanoic acid

2-(2-methylprop-2-enoylamino)pentanoic acid (PubChem CID 18798150) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)pentanoic acid
PubChem CID18798150
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-(2-methylprop-2-enoylamino)pentanoic acid
SMILESC=C(C)C(=O)NC(CCC)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-5-7(9(12)13)10-8(11)6(2)3/h7H,2,4-5H2,1,3H3,(H,10,11)(H,12,13)
InChIKeyIGCYERMXSQAHIU-UHFFFAOYSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.93
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 2-(2-methylprop-2-enoylamino)pentanoic acid?
The IUPAC name of 2-(2-methylprop-2-enoylamino)pentanoic acid (CID 18798150) is 2-(2-methylprop-2-enoylamino)pentanoic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)pentanoic acid?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)pentanoic acid is C=C(C)C(=O)NC(CCC)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)pentanoic acid?
The InChIKey is IGCYERMXSQAHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-5-7(9(12)13)10-8(11)6(2)3/h7H,2,4-5H2,1,3H3,(H,10,11)(H,12,13).
What are the key properties of 2-(2-methylprop-2-enoylamino)pentanoic acid?
2-(2-methylprop-2-enoylamino)pentanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 18798150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).