4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid

C10H17NO4 — CID 76946010

IUPAC4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid
SMILESCCC(CC)(CO)NC(=O)C=CC(=O)O
InChIInChI=1S/C10H17NO4/c1-3-10(4-2,7-12)11-8(13)5-6-9(14)15/h5-6,12H,3-4,7H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyZUPJMYUMYQSGOB-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.29
Rot. Bonds6

About 4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid

4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid (PubChem CID 76946010) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid
PubChem CID76946010
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid
SMILESCCC(CC)(CO)NC(=O)C=CC(=O)O
InChIInChI=1S/C10H17NO4/c1-3-10(4-2,7-12)11-8(13)5-6-9(14)15/h5-6,12H,3-4,7H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyZUPJMYUMYQSGOB-UHFFFAOYSA-N
XLogP0.29
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid (CID 76946010) is 4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid is CCC(CC)(CO)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid?
The InChIKey is ZUPJMYUMYQSGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-10(4-2,7-12)11-8(13)5-6-9(14)15/h5-6,12H,3-4,7H2,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid?
4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)pentan-3-ylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76946010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).