(3-amino-4-oxohexyl) 2-oxopropanoate

C9H15NO4 — CID 118458078

IUPAC(3-amino-4-oxohexyl) 2-oxopropanoate
SMILESCCC(=O)C(N)CCOC(=O)C(C)=O
InChIInChI=1S/C9H15NO4/c1-3-8(12)7(10)4-5-14-9(13)6(2)11/h7H,3-5,10H2,1-2H3
InChIKeyKCFWRJFFFXEUNU-UHFFFAOYSA-N
MW201.22 g/mol
LogP-0.18
Rot. Bonds6

About (3-amino-4-oxohexyl) 2-oxopropanoate

(3-amino-4-oxohexyl) 2-oxopropanoate (PubChem CID 118458078) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (3-amino-4-oxohexyl) 2-oxopropanoate.

Molecular Properties

Compound Name(3-amino-4-oxohexyl) 2-oxopropanoate
PubChem CID118458078
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(3-amino-4-oxohexyl) 2-oxopropanoate
SMILESCCC(=O)C(N)CCOC(=O)C(C)=O
InChIInChI=1S/C9H15NO4/c1-3-8(12)7(10)4-5-14-9(13)6(2)11/h7H,3-5,10H2,1-2H3
InChIKeyKCFWRJFFFXEUNU-UHFFFAOYSA-N
XLogP-0.18
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-oxohexyl) 2-oxopropanoate?
The IUPAC name of (3-amino-4-oxohexyl) 2-oxopropanoate (CID 118458078) is (3-amino-4-oxohexyl) 2-oxopropanoate.
What is the SMILES notation for (3-amino-4-oxohexyl) 2-oxopropanoate?
The canonical SMILES for (3-amino-4-oxohexyl) 2-oxopropanoate is CCC(=O)C(N)CCOC(=O)C(C)=O.
What is the InChIKey of (3-amino-4-oxohexyl) 2-oxopropanoate?
The InChIKey is KCFWRJFFFXEUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-8(12)7(10)4-5-14-9(13)6(2)11/h7H,3-5,10H2,1-2H3.
What are the key properties of (3-amino-4-oxohexyl) 2-oxopropanoate?
(3-amino-4-oxohexyl) 2-oxopropanoate has a molecular weight of 201.22 g/mol, XLogP of -0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-oxohexyl) 2-oxopropanoate is sourced from PubChem (CID 118458078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).