4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid

C9H17NO4 — CID 88590839

IUPAC4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid
SMILESCNC(CC(O)C(=O)C(C)C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-5(2)8(12)7(11)4-6(10-3)9(13)14/h5-7,10-11H,4H2,1-3H3,(H,13,14)
InChIKeyMLQJHVXOXYZHOJ-UHFFFAOYSA-N
MW203.24 g/mol
LogP-0.36
Rot. Bonds6

About 4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid

4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid (PubChem CID 88590839) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid.

Molecular Properties

Compound Name4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid
PubChem CID88590839
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid
SMILESCNC(CC(O)C(=O)C(C)C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-5(2)8(12)7(11)4-6(10-3)9(13)14/h5-7,10-11H,4H2,1-3H3,(H,13,14)
InChIKeyMLQJHVXOXYZHOJ-UHFFFAOYSA-N
XLogP-0.36
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid?
The IUPAC name of 4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid (CID 88590839) is 4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid.
What is the SMILES notation for 4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid?
The canonical SMILES for 4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid is CNC(CC(O)C(=O)C(C)C)C(=O)O.
What is the InChIKey of 4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid?
The InChIKey is MLQJHVXOXYZHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-5(2)8(12)7(11)4-6(10-3)9(13)14/h5-7,10-11H,4H2,1-3H3,(H,13,14).
What are the key properties of 4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid?
4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid has a molecular weight of 203.24 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-2-(methylamino)-5-oxoheptanoic acid is sourced from PubChem (CID 88590839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).