(1-amino-2-oxohexyl) propanoate

C9H17NO3 — CID 174450628

IUPAC(1-amino-2-oxohexyl) propanoate
SMILESCCCCC(=O)C(N)OC(=O)CC
InChIInChI=1S/C9H17NO3/c1-3-5-6-7(11)9(10)13-8(12)4-2/h9H,3-6,10H2,1-2H3
InChIKeyKEILWTGPUPBQNO-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.98
Rot. Bonds6

About (1-amino-2-oxohexyl) propanoate

(1-amino-2-oxohexyl) propanoate (PubChem CID 174450628) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (1-amino-2-oxohexyl) propanoate.

Molecular Properties

Compound Name(1-amino-2-oxohexyl) propanoate
PubChem CID174450628
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(1-amino-2-oxohexyl) propanoate
SMILESCCCCC(=O)C(N)OC(=O)CC
InChIInChI=1S/C9H17NO3/c1-3-5-6-7(11)9(10)13-8(12)4-2/h9H,3-6,10H2,1-2H3
InChIKeyKEILWTGPUPBQNO-UHFFFAOYSA-N
XLogP0.98
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.98
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) propanoate?
The IUPAC name of (1-amino-2-oxohexyl) propanoate (CID 174450628) is (1-amino-2-oxohexyl) propanoate.
What is the SMILES notation for (1-amino-2-oxohexyl) propanoate?
The canonical SMILES for (1-amino-2-oxohexyl) propanoate is CCCCC(=O)C(N)OC(=O)CC.
What is the InChIKey of (1-amino-2-oxohexyl) propanoate?
The InChIKey is KEILWTGPUPBQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-5-6-7(11)9(10)13-8(12)4-2/h9H,3-6,10H2,1-2H3.
What are the key properties of (1-amino-2-oxohexyl) propanoate?
(1-amino-2-oxohexyl) propanoate has a molecular weight of 187.24 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-oxohexyl) propanoate is sourced from PubChem (CID 174450628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).