4-(but-3-enoylamino)-4-methylpentanoic acid

C10H17NO3 — CID 62679086

IUPAC4-(but-3-enoylamino)-4-methylpentanoic acid
SMILESC=CCC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C10H17NO3/c1-4-5-8(12)11-10(2,3)7-6-9(13)14/h4H,1,5-7H2,2-3H3,(H,11,12)(H,13,14)
InChIKeyQYJSHEJSQBBUAC-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds6

About 4-(but-3-enoylamino)-4-methylpentanoic acid

4-(but-3-enoylamino)-4-methylpentanoic acid (PubChem CID 62679086) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(but-3-enoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(but-3-enoylamino)-4-methylpentanoic acid
PubChem CID62679086
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-(but-3-enoylamino)-4-methylpentanoic acid
SMILESC=CCC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C10H17NO3/c1-4-5-8(12)11-10(2,3)7-6-9(13)14/h4H,1,5-7H2,2-3H3,(H,11,12)(H,13,14)
InChIKeyQYJSHEJSQBBUAC-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(2-methylhex-5-en-2-ylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 58128080
4-Methyl-4-(prop-2-enoylamino)pentanoic acid
CID 62042886
4-Methyl-4-(2-methylprop-2-enoylamino)pentanoic acid
CID 87770345
2,2,4-Trimethyl-4-(prop-2-enoylamino)pentanoic acid
CID 130312877
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
4-(Cyclohex-3-ene-1-carbonylamino)-4-methylpentanoic acid
CID 62043927
4-[(2-Cyclopent-2-en-1-ylacetyl)amino]-4-methylpentanoic acid
CID 62043930
4-Methyl-4-(pent-4-enoylamino)pentanoic acid
CID 62679085
2-Methyl-2-(pent-4-enoylamino)pentanoic acid
CID 62683477

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-enoylamino)-4-methylpentanoic acid?
The IUPAC name of 4-(but-3-enoylamino)-4-methylpentanoic acid (CID 62679086) is 4-(but-3-enoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(but-3-enoylamino)-4-methylpentanoic acid?
The canonical SMILES for 4-(but-3-enoylamino)-4-methylpentanoic acid is C=CCC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-(but-3-enoylamino)-4-methylpentanoic acid?
The InChIKey is QYJSHEJSQBBUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-5-8(12)11-10(2,3)7-6-9(13)14/h4H,1,5-7H2,2-3H3,(H,11,12)(H,13,14).
What are the key properties of 4-(but-3-enoylamino)-4-methylpentanoic acid?
4-(but-3-enoylamino)-4-methylpentanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-enoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 62679086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).