4-amino-5-methylhex-2-enoic acid

C7H13NO2 — CID 567662

IUPAC4-amino-5-methylhex-2-enoic acid
SMILESCC(C)C(N)C=CC(=O)O
InChIInChI=1S/C7H13NO2/c1-5(2)6(8)3-4-7(9)10/h3-6H,8H2,1-2H3,(H,9,10)
InChIKeyCKELZIJSOFRBOY-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.61
Rot. Bonds3

About 4-amino-5-methylhex-2-enoic acid

4-amino-5-methylhex-2-enoic acid (PubChem CID 567662) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 4-amino-5-methylhex-2-enoic acid.

Molecular Properties

Compound Name4-amino-5-methylhex-2-enoic acid
PubChem CID567662
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name4-amino-5-methylhex-2-enoic acid
SMILESCC(C)C(N)C=CC(=O)O
InChIInChI=1S/C7H13NO2/c1-5(2)6(8)3-4-7(9)10/h3-6H,8H2,1-2H3,(H,9,10)
InChIKeyCKELZIJSOFRBOY-UHFFFAOYSA-N
XLogP0.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-amino-5-methylhex-2-enoic acid?
The IUPAC name of 4-amino-5-methylhex-2-enoic acid (CID 567662) is 4-amino-5-methylhex-2-enoic acid.
What is the SMILES notation for 4-amino-5-methylhex-2-enoic acid?
The canonical SMILES for 4-amino-5-methylhex-2-enoic acid is CC(C)C(N)C=CC(=O)O.
What is the InChIKey of 4-amino-5-methylhex-2-enoic acid?
The InChIKey is CKELZIJSOFRBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-5(2)6(8)3-4-7(9)10/h3-6H,8H2,1-2H3,(H,9,10).
What are the key properties of 4-amino-5-methylhex-2-enoic acid?
4-amino-5-methylhex-2-enoic acid has a molecular weight of 143.19 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methylhex-2-enoic acid is sourced from PubChem (CID 567662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).