3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid

C11H19NO6 — CID 57315926

IUPAC3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid
SMILESCC(N)(CCC(=O)OCCCC(=O)O)CC(=O)O
InChIInChI=1S/C11H19NO6/c1-11(12,7-9(15)16)5-4-10(17)18-6-2-3-8(13)14/h2-7,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyPECAZYJGAVAFHQ-UHFFFAOYSA-N
MW261.27 g/mol
LogP0.37
Rot. Bonds9

About 3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid

3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid (PubChem CID 57315926) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid.

Molecular Properties

Compound Name3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid
PubChem CID57315926
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid
SMILESCC(N)(CCC(=O)OCCCC(=O)O)CC(=O)O
InChIInChI=1S/C11H19NO6/c1-11(12,7-9(15)16)5-4-10(17)18-6-2-3-8(13)14/h2-7,12H2,1H3,(H,13,14)(H,15,16)
InChIKeyPECAZYJGAVAFHQ-UHFFFAOYSA-N
XLogP0.37
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid?
The IUPAC name of 3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid (CID 57315926) is 3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid.
What is the SMILES notation for 3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid?
The canonical SMILES for 3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid is CC(N)(CCC(=O)OCCCC(=O)O)CC(=O)O.
What is the InChIKey of 3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid?
The InChIKey is PECAZYJGAVAFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6/c1-11(12,7-9(15)16)5-4-10(17)18-6-2-3-8(13)14/h2-7,12H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid?
3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid has a molecular weight of 261.27 g/mol, XLogP of 0.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(3-carboxypropoxy)-3-methyl-6-oxohexanoic acid is sourced from PubChem (CID 57315926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).