4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid

C10H17NO4 — CID 85353016

IUPAC4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid
SMILESCC(=CC(=O)NCCCC(=O)O)CCO
InChIInChI=1S/C10H17NO4/c1-8(4-6-12)7-9(13)11-5-2-3-10(14)15/h7,12H,2-6H2,1H3,(H,11,13)(H,14,15)
InChIKeyCPVSDCNZYNEHTP-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.30
Rot. Bonds7

About 4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid

4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid (PubChem CID 85353016) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid
PubChem CID85353016
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid
SMILESCC(=CC(=O)NCCCC(=O)O)CCO
InChIInChI=1S/C10H17NO4/c1-8(4-6-12)7-9(13)11-5-2-3-10(14)15/h7,12H,2-6H2,1H3,(H,11,13)(H,14,15)
InChIKeyCPVSDCNZYNEHTP-UHFFFAOYSA-N
XLogP0.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide
CID 38354665
[5-[3-[(2S,5S)-5-[3-[(5-hydroxy-3-methylpent-2-enoyl)amino]propyl]-3,6-dioxopiperazin-2-yl]propylamino]-3-methyl-5-oxopent-3-enyl] acetate
CID 139589450
4-(2-acetamidoethylcarbamoylamino)butanoic acid
CID 61201692
4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid
CID 145386687
(Z)-7-hydroxy-5-methylhept-4-enoic acid
CID 175085361
10-[3-(dimethylamino)propylamino]-10-oxodecanoic acid
CID 51038580
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
acetic acid;4-hydroxybutanoic acid
CID 173284712
8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid
CID 159429348
9-(2-hydroxyethylamino)-9-oxononanoic acid
CID 57483082
6-acetamidohexanoic acid;methane
CID 163527023

Frequently Asked Questions

What is the IUPAC name of 4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid?
The IUPAC name of 4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid (CID 85353016) is 4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid?
The canonical SMILES for 4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid is CC(=CC(=O)NCCCC(=O)O)CCO.
What is the InChIKey of 4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid?
The InChIKey is CPVSDCNZYNEHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-8(4-6-12)7-9(13)11-5-2-3-10(14)15/h7,12H,2-6H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid?
4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid is sourced from PubChem (CID 85353016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).