4-(but-2-enoylamino)-4-methylpentanoic acid

C10H17NO3 — CID 76931886

IUPAC4-(but-2-enoylamino)-4-methylpentanoic acid
SMILESCC=CC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C10H17NO3/c1-4-5-8(12)11-10(2,3)7-6-9(13)14/h4-5H,6-7H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyJCDJBHFDKMCKDA-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds5

About 4-(but-2-enoylamino)-4-methylpentanoic acid

4-(but-2-enoylamino)-4-methylpentanoic acid (PubChem CID 76931886) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(but-2-enoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(but-2-enoylamino)-4-methylpentanoic acid
PubChem CID76931886
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-(but-2-enoylamino)-4-methylpentanoic acid
SMILESCC=CC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C10H17NO3/c1-4-5-8(12)11-10(2,3)7-6-9(13)14/h4-5H,6-7H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyJCDJBHFDKMCKDA-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

4-Methyl-4-(prop-2-enoylamino)pentanoic acid
CID 62042886
2-(2,2-dimethyl-5-oxo-1H-pyrrol-3-yl)acetic acid
CID 68295456
4-Methyl-4-(2-methylprop-2-enoylamino)pentanoic acid
CID 87770345
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
Methyl 4-methyl-4-(prop-2-enoylamino)pentanoate
CID 139695074
2-Methyl-2-(3-methylbut-2-enoylamino)pentanoic acid
CID 43618492
2-[[(E)-but-2-enoyl]amino]-2-methylpentanoic acid
CID 43618661
2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-2-methylpentanoic acid
CID 43618668
4-Methyl-4-(3-methylbut-2-enoylamino)pentanoic acid
CID 62041313
4-methyl-4-[[(Z)-2-methylpent-2-enoyl]amino]pentanoic acid
CID 62043710
4-Methyl-4-(pent-4-enoylamino)pentanoic acid
CID 62679085

Frequently Asked Questions

What is the IUPAC name of 4-(but-2-enoylamino)-4-methylpentanoic acid?
The IUPAC name of 4-(but-2-enoylamino)-4-methylpentanoic acid (CID 76931886) is 4-(but-2-enoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(but-2-enoylamino)-4-methylpentanoic acid?
The canonical SMILES for 4-(but-2-enoylamino)-4-methylpentanoic acid is CC=CC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-(but-2-enoylamino)-4-methylpentanoic acid?
The InChIKey is JCDJBHFDKMCKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-5-8(12)11-10(2,3)7-6-9(13)14/h4-5H,6-7H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 4-(but-2-enoylamino)-4-methylpentanoic acid?
4-(but-2-enoylamino)-4-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 4-(but-2-enoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 76931886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).