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

C10H17NO3 — CID 87770345

IUPAC4-methyl-4-(2-methylprop-2-enoylamino)pentanoic acid
SMILESC=C(C)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C10H17NO3/c1-7(2)9(14)11-10(3,4)6-5-8(12)13/h1,5-6H2,2-4H3,(H,11,14)(H,12,13)
InChIKeyYJCLOVHQDFQFIL-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds5

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

4-methyl-4-(2-methylprop-2-enoylamino)pentanoic acid (PubChem CID 87770345) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-methyl-4-(2-methylprop-2-enoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(2-methylprop-2-enoylamino)pentanoic acid
PubChem CID87770345
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-methyl-4-(2-methylprop-2-enoylamino)pentanoic acid
SMILESC=C(C)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C10H17NO3/c1-7(2)9(14)11-10(3,4)6-5-8(12)13/h1,5-6H2,2-4H3,(H,11,14)(H,12,13)
InChIKeyYJCLOVHQDFQFIL-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
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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Related Compounds

Methyl 4-methyl-4-(2-methylprop-2-enoylamino)pentanoate
CID 23181795
4-Methyl-4-(prop-2-enoylamino)pentanoic acid
CID 62042886
4-Methyl-4-[methyl(2-methylprop-2-enoyl)amino]pentanoic acid
CID 91078012
2-Ethyl-2,4-dimethyl-4-(prop-2-enoylamino)pentanoic acid
CID 129181177
2,2,4-Trimethyl-4-(prop-2-enoylamino)pentanoic acid
CID 130312877
3-(2-Methylbutan-2-ylcarbamoyl)but-3-enoic acid
CID 134359904
3-(2,4,4-Trimethylpentan-2-ylcarbamoyl)but-3-enoic acid
CID 139663097
Methyl 4-methyl-4-(prop-2-enoylamino)pentanoate
CID 139695074
4-Methyl-4-(3-methylbut-2-enoylamino)pentanoic acid
CID 62041313
4-(Butanoylamino)-4-methylpentanoic acid
CID 62041318
4-methyl-4-[[(Z)-2-methylpent-2-enoyl]amino]pentanoic acid
CID 62043710
4-Methyl-4-(propanoylamino)pentanoic acid
CID 62043920

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(2-methylprop-2-enoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(2-methylprop-2-enoylamino)pentanoic acid (CID 87770345) is 4-methyl-4-(2-methylprop-2-enoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(2-methylprop-2-enoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(2-methylprop-2-enoylamino)pentanoic acid is C=C(C)C(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-(2-methylprop-2-enoylamino)pentanoic acid?
The InChIKey is YJCLOVHQDFQFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7(2)9(14)11-10(3,4)6-5-8(12)13/h1,5-6H2,2-4H3,(H,11,14)(H,12,13).
What are the key properties of 4-methyl-4-(2-methylprop-2-enoylamino)pentanoic acid?
4-methyl-4-(2-methylprop-2-enoylamino)pentanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(2-methylprop-2-enoylamino)pentanoic acid is sourced from PubChem (CID 87770345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).