4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid

C12H21NO3 — CID 76931873

IUPAC4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid
SMILESCCC=C(C)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H21NO3/c1-5-6-9(2)11(16)13-12(3,4)8-7-10(14)15/h6H,5,7-8H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyLBESEUVOVQIMST-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.10
Rot. Bonds6

About 4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid

4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid (PubChem CID 76931873) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid
PubChem CID76931873
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid
SMILESCCC=C(C)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C12H21NO3/c1-5-6-9(2)11(16)13-12(3,4)8-7-10(14)15/h6H,5,7-8H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyLBESEUVOVQIMST-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.10
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 4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid (CID 76931873) is 4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid is CCC=C(C)C(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid?
The InChIKey is LBESEUVOVQIMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-6-9(2)11(16)13-12(3,4)8-7-10(14)15/h6H,5,7-8H2,1-4H3,(H,13,16)(H,14,15).
What are the key properties of 4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid?
4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid has a molecular weight of 227.30 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(2-methylpent-2-enoylamino)pentanoic acid is sourced from PubChem (CID 76931873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).