2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid

C9H17NO3 — CID 71342819

IUPAC2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid
SMILESC=CC(O)CNC(C(=O)O)C(C)C
InChIInChI=1S/C9H17NO3/c1-4-7(11)5-10-8(6(2)3)9(12)13/h4,6-8,10-11H,1,5H2,2-3H3,(H,12,13)
InChIKeyJKTAZDIARLXYPE-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.23
Rot. Bonds6

About 2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid

2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid (PubChem CID 71342819) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid
PubChem CID71342819
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid
SMILESC=CC(O)CNC(C(=O)O)C(C)C
InChIInChI=1S/C9H17NO3/c1-4-7(11)5-10-8(6(2)3)9(12)13/h4,6-8,10-11H,1,5H2,2-3H3,(H,12,13)
InChIKeyJKTAZDIARLXYPE-UHFFFAOYSA-N
XLogP0.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid (CID 71342819) is 2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid is C=CC(O)CNC(C(=O)O)C(C)C.
What is the InChIKey of 2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid?
The InChIKey is JKTAZDIARLXYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-7(11)5-10-8(6(2)3)9(12)13/h4,6-8,10-11H,1,5H2,2-3H3,(H,12,13).
What are the key properties of 2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid?
2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxybut-3-enylamino)-3-methylbutanoic acid is sourced from PubChem (CID 71342819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).