2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid

C14H25NO5 — CID 87214370

IUPAC2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid
SMILESCCN(CC)C(=O)CC(CCCC(C)C(=O)O)C(=O)O
InChIInChI=1S/C14H25NO5/c1-4-15(5-2)12(16)9-11(14(19)20)8-6-7-10(3)13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRGULWSHDNPCXPR-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.84
Rot. Bonds10

About 2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid

2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid (PubChem CID 87214370) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid
PubChem CID87214370
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid
SMILESCCN(CC)C(=O)CC(CCCC(C)C(=O)O)C(=O)O
InChIInChI=1S/C14H25NO5/c1-4-15(5-2)12(16)9-11(14(19)20)8-6-7-10(3)13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRGULWSHDNPCXPR-UHFFFAOYSA-N
XLogP1.84
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(diethylamino)-2-ethyl-4-oxobutanoic acid
CID 112515205
(2R,6R)-2,6-dimethyloctanoic acid
CID 100977919
2-[2-[bis(hydroxymethyl)amino]-2-oxoethyl]dodecanoic acid
CID 140660056
hexane-1,2,5-tricarboxylic acid
CID 14251275
(2S,6S)-6-amino-2-methylheptanoic acid
CID 93493350
6-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-methylheptanoic acid
CID 65290123
3-[ethyl(3,4,4-trimethylpentanoyl)amino]-2-methylpropanoic acid
CID 63834633
2-ethylbutanoic acid;2-methylpentanoic acid
CID 140982788
6-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylheptanoic acid
CID 65289849
methyl 4-(diethylamino)-2-methyl-4-oxobutanoate
CID 66561990
(3R)-N,N-diethyl-3-hydroxybutanamide
CID 11542825
6-[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]-2-methylheptanoic acid
CID 103103599

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid?
The IUPAC name of 2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid (CID 87214370) is 2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid.
What is the SMILES notation for 2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid?
The canonical SMILES for 2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid is CCN(CC)C(=O)CC(CCCC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid?
The InChIKey is RGULWSHDNPCXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5/c1-4-15(5-2)12(16)9-11(14(19)20)8-6-7-10(3)13(17)18/h10-11H,4-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid?
2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid has a molecular weight of 287.36 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-2-oxoethyl]-6-methylheptanedioic acid is sourced from PubChem (CID 87214370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).