2-(but-2-enoylamino)-2-methylpentanoic acid

C10H17NO3 — CID 74882219

IUPAC2-(but-2-enoylamino)-2-methylpentanoic acid
SMILESCC=CC(=O)NC(C)(CCC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-4-6-8(12)11-10(3,7-5-2)9(13)14/h4,6H,5,7H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyKXPJTRYCMBETLW-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds5

About 2-(but-2-enoylamino)-2-methylpentanoic acid

2-(but-2-enoylamino)-2-methylpentanoic acid (PubChem CID 74882219) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(but-2-enoylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(but-2-enoylamino)-2-methylpentanoic acid
PubChem CID74882219
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-(but-2-enoylamino)-2-methylpentanoic acid
SMILESCC=CC(=O)NC(C)(CCC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-4-6-8(12)11-10(3,7-5-2)9(13)14/h4,6H,5,7H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyKXPJTRYCMBETLW-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

2-Methyl-2-(prop-2-enoylamino)butanoic acid
CID 13795970
2-Acrylamido-2-ethylbutanoic acid
CID 13795971
2-(2,5-Dioxopyrrol-1-yl)-2-methylpentanoic acid
CID 43645104
2,4-Dimethyl-2-(prop-2-enoylamino)pentanoic acid
CID 54150013
(2S)-2-(but-2-enoylamino)-4-methylpentanoic acid
CID 61156217
2-(But-2-enoylamino)-4-methylpentanoic acid
CID 74313887
2-(But-2-enoylamino)-2-methylbutanoic acid
CID 79792931
1-(3-Methylpent-2-enoylamino)cyclobutane-1-carboxylic acid
CID 123645170
2-Methyl-2-(prop-2-enoylamino)hexanoic acid
CID 141534909
2-(Dimethylamino)-2-methylpentanoic acid;prop-2-enamide
CID 160791238
1-[[(Z)-3-carboxyprop-2-enoyl]amino]cyclobutane-1-carboxylic acid
CID 161029003
2-[[(E)-but-2-enoyl]amino]-3-methylpentanoic acid
CID 24694294

Frequently Asked Questions

What is the IUPAC name of 2-(but-2-enoylamino)-2-methylpentanoic acid?
The IUPAC name of 2-(but-2-enoylamino)-2-methylpentanoic acid (CID 74882219) is 2-(but-2-enoylamino)-2-methylpentanoic acid.
What is the SMILES notation for 2-(but-2-enoylamino)-2-methylpentanoic acid?
The canonical SMILES for 2-(but-2-enoylamino)-2-methylpentanoic acid is CC=CC(=O)NC(C)(CCC)C(=O)O.
What is the InChIKey of 2-(but-2-enoylamino)-2-methylpentanoic acid?
The InChIKey is KXPJTRYCMBETLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-6-8(12)11-10(3,7-5-2)9(13)14/h4,6H,5,7H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-(but-2-enoylamino)-2-methylpentanoic acid?
2-(but-2-enoylamino)-2-methylpentanoic 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 2-(but-2-enoylamino)-2-methylpentanoic acid is sourced from PubChem (CID 74882219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).