(1-amino-2-oxohexyl) butanoate

C10H19NO3 — CID 174945486

IUPAC(1-amino-2-oxohexyl) butanoate
SMILESCCCCC(=O)C(N)OC(=O)CCC
InChIInChI=1S/C10H19NO3/c1-3-5-7-8(12)10(11)14-9(13)6-4-2/h10H,3-7,11H2,1-2H3
InChIKeyBEHMMEPPYASALF-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.37
Rot. Bonds7

About (1-amino-2-oxohexyl) butanoate

(1-amino-2-oxohexyl) butanoate (PubChem CID 174945486) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (1-amino-2-oxohexyl) butanoate.

Molecular Properties

Compound Name(1-amino-2-oxohexyl) butanoate
PubChem CID174945486
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(1-amino-2-oxohexyl) butanoate
SMILESCCCCC(=O)C(N)OC(=O)CCC
InChIInChI=1S/C10H19NO3/c1-3-5-7-8(12)10(11)14-9(13)6-4-2/h10H,3-7,11H2,1-2H3
InChIKeyBEHMMEPPYASALF-UHFFFAOYSA-N
XLogP1.37
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-2-oxohexyl) butanoate?
The IUPAC name of (1-amino-2-oxohexyl) butanoate (CID 174945486) is (1-amino-2-oxohexyl) butanoate.
What is the SMILES notation for (1-amino-2-oxohexyl) butanoate?
The canonical SMILES for (1-amino-2-oxohexyl) butanoate is CCCCC(=O)C(N)OC(=O)CCC.
What is the InChIKey of (1-amino-2-oxohexyl) butanoate?
The InChIKey is BEHMMEPPYASALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-3-5-7-8(12)10(11)14-9(13)6-4-2/h10H,3-7,11H2,1-2H3.
What are the key properties of (1-amino-2-oxohexyl) butanoate?
(1-amino-2-oxohexyl) butanoate has a molecular weight of 201.27 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-oxohexyl) butanoate is sourced from PubChem (CID 174945486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).