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

C10H17NO3 — CID 91152299

IUPAC2-methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid
SMILESC=C(C)C(=O)N(C)CCC(C)C(=O)O
InChIInChI=1S/C10H17NO3/c1-7(2)9(12)11(4)6-5-8(3)10(13)14/h8H,1,5-6H2,2-4H3,(H,13,14)
InChIKeyQKPDFFDOYKTJRG-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.13
Rot. Bonds5

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

2-methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid (PubChem CID 91152299) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid
PubChem CID91152299
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid
SMILESC=C(C)C(=O)N(C)CCC(C)C(=O)O
InChIInChI=1S/C10H17NO3/c1-7(2)9(12)11(4)6-5-8(3)10(13)14/h8H,1,5-6H2,2-4H3,(H,13,14)
InChIKeyQKPDFFDOYKTJRG-UHFFFAOYSA-N
XLogP1.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.13
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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Related Compounds

4-(3-Methyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 24873638
3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 17865166
1-(2-Methylprop-2-enoyl)piperidine-4-carboxylic acid
CID 20205157
3-(Diethylcarbamoyl)but-3-enoic acid
CID 21489709
4-[Methyl(prop-2-enoyl)amino]butanoic acid
CID 43151837
[3-Carboxypropyl(2-methylprop-2-enoyl)amino]-ethyl-dimethylazanium
CID 53718380
3-(Dibutylcarbamoyl)but-3-enoic acid
CID 54154977
2-Methyl-4-(2-methylprop-2-enoylamino)butanoic acid
CID 87769951
4-[Methyl(2-methylprop-2-enoyl)amino]butanoic acid
CID 90740436
4-Methyl-4-[methyl(2-methylprop-2-enoyl)amino]pentanoic acid
CID 91078012
2-[2-[Methyl(2-methylprop-2-enoyl)amino]ethyl]pentanoic acid
CID 91144503
2-Methyl-4-[methyl(prop-2-enoyl)amino]butanoic acid
CID 91367290

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid (CID 91152299) is 2-methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid is C=C(C)C(=O)N(C)CCC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid?
The InChIKey is QKPDFFDOYKTJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7(2)9(12)11(4)6-5-8(3)10(13)14/h8H,1,5-6H2,2-4H3,(H,13,14).
What are the key properties of 2-methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid?
2-methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(2-methylprop-2-enoyl)amino]butanoic acid is sourced from PubChem (CID 91152299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).