4-(2,4-dimethylpent-4-enoylamino)butanoic acid

C11H19NO3 — CID 120684446

IUPAC4-(2,4-dimethylpent-4-enoylamino)butanoic acid
SMILESC=C(C)CC(C)C(=O)NCCCC(=O)O
InChIInChI=1S/C11H19NO3/c1-8(2)7-9(3)11(15)12-6-4-5-10(13)14/h9H,1,4-7H2,2-3H3,(H,12,15)(H,13,14)
InChIKeyDEMCMXBOXRMMSQ-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.57
Rot. Bonds7

About 4-(2,4-dimethylpent-4-enoylamino)butanoic acid

4-(2,4-dimethylpent-4-enoylamino)butanoic acid (PubChem CID 120684446) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-(2,4-dimethylpent-4-enoylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethylpent-4-enoylamino)butanoic acid
PubChem CID120684446
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-(2,4-dimethylpent-4-enoylamino)butanoic acid
SMILESC=C(C)CC(C)C(=O)NCCCC(=O)O
InChIInChI=1S/C11H19NO3/c1-8(2)7-9(3)11(15)12-6-4-5-10(13)14/h9H,1,4-7H2,2-3H3,(H,12,15)(H,13,14)
InChIKeyDEMCMXBOXRMMSQ-UHFFFAOYSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dimethylpent-4-enoylamino)pentanoic acid
CID 120689381
4-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
CID 120689729
4-(2-methylpentanoylamino)butanoic acid
CID 43209777
7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid
CID 129183093
3-(2,4-dimethylpent-4-enoylamino)-2,2-dimethylpropanoic acid
CID 120687904
4-(prop-1-en-2-ylcarbamoylamino)butanoic acid
CID 108910206
7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
CID 119227388
2-(2,4-dimethylpent-4-enoylamino)-3-methylbutanoic acid
CID 120684429
7-[(4-amino-2-methylbutanoyl)amino]heptanoic acid
CID 80543842
4-(2-aminopropanoylamino)butanoic acid;2,2,2-trifluoroacetic acid
CID 175163069
11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid
CID 170598258

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylpent-4-enoylamino)butanoic acid?
The IUPAC name of 4-(2,4-dimethylpent-4-enoylamino)butanoic acid (CID 120684446) is 4-(2,4-dimethylpent-4-enoylamino)butanoic acid.
What is the SMILES notation for 4-(2,4-dimethylpent-4-enoylamino)butanoic acid?
The canonical SMILES for 4-(2,4-dimethylpent-4-enoylamino)butanoic acid is C=C(C)CC(C)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-(2,4-dimethylpent-4-enoylamino)butanoic acid?
The InChIKey is DEMCMXBOXRMMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(2)7-9(3)11(15)12-6-4-5-10(13)14/h9H,1,4-7H2,2-3H3,(H,12,15)(H,13,14).
What are the key properties of 4-(2,4-dimethylpent-4-enoylamino)butanoic acid?
4-(2,4-dimethylpent-4-enoylamino)butanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylpent-4-enoylamino)butanoic acid is sourced from PubChem (CID 120684446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).