2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid

C10H17NO4 — CID 76626606

IUPAC2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid
SMILESC=CCCOC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C10H17NO4/c1-4-5-6-15-10(14)11-8(7(2)3)9(12)13/h4,7-8H,1,5-6H2,2-3H3,(H,11,14)(H,12,13)
InChIKeyVQHTZUUHBINAIM-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.40
Rot. Bonds6

About 2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid

2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 76626606) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid
PubChem CID76626606
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid
SMILESC=CCCOC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C10H17NO4/c1-4-5-6-15-10(14)11-8(7(2)3)9(12)13/h4,7-8H,1,5-6H2,2-3H3,(H,11,14)(H,12,13)
InChIKeyVQHTZUUHBINAIM-UHFFFAOYSA-N
XLogP1.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid (CID 76626606) is 2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid is C=CCCOC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid?
The InChIKey is VQHTZUUHBINAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-4-5-6-15-10(14)11-8(7(2)3)9(12)13/h4,7-8H,1,5-6H2,2-3H3,(H,11,14)(H,12,13).
What are the key properties of 2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid?
2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid has a molecular weight of 215.25 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-enoxycarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 76626606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).