6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid

C13H25NO3 — CID 88864910

IUPAC6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid
SMILESCCC(C)(C)NC(CCC(=O)O)C(=O)C(C)C
InChIInChI=1S/C13H25NO3/c1-6-13(4,5)14-10(7-8-11(15)16)12(17)9(2)3/h9-10,14H,6-8H2,1-5H3,(H,15,16)
InChIKeyXKHSALGSQBGZNU-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.22
Rot. Bonds8

About 6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid

6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid (PubChem CID 88864910) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid.

Molecular Properties

Compound Name6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid
PubChem CID88864910
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid
SMILESCCC(C)(C)NC(CCC(=O)O)C(=O)C(C)C
InChIInChI=1S/C13H25NO3/c1-6-13(4,5)14-10(7-8-11(15)16)12(17)9(2)3/h9-10,14H,6-8H2,1-5H3,(H,15,16)
InChIKeyXKHSALGSQBGZNU-UHFFFAOYSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid?
The IUPAC name of 6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid (CID 88864910) is 6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid.
What is the SMILES notation for 6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid?
The canonical SMILES for 6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid is CCC(C)(C)NC(CCC(=O)O)C(=O)C(C)C.
What is the InChIKey of 6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid?
The InChIKey is XKHSALGSQBGZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-13(4,5)14-10(7-8-11(15)16)12(17)9(2)3/h9-10,14H,6-8H2,1-5H3,(H,15,16).
What are the key properties of 6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid?
6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(2-methylbutan-2-ylamino)-5-oxoheptanoic acid is sourced from PubChem (CID 88864910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).