6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid

C21H40N2O4 — CID 174169165

IUPAC6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid
SMILESCCCCCCC(C)(C)C(=O)CCC(NC(=O)CCCCCNC)C(=O)O
InChIInChI=1S/C21H40N2O4/c1-5-6-7-10-15-21(2,3)18(24)14-13-17(20(26)27)23-19(25)12-9-8-11-16-22-4/h17,22H,5-16H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyAKFFKYGANAIOFW-UHFFFAOYSA-N
MW384.56 g/mol
LogP3.68
Rot. Bonds17

About 6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid

6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid (PubChem CID 174169165) has the molecular formula C21H40N2O4 and a molecular weight of 384.56 g/mol. Its IUPAC name is 6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid.

Molecular Properties

Compound Name6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid
PubChem CID174169165
Molecular FormulaC21H40N2O4
Molecular Weight384.56 g/mol
Exact Mass384.30
IUPAC Name6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid
SMILESCCCCCCC(C)(C)C(=O)CCC(NC(=O)CCCCCNC)C(=O)O
InChIInChI=1S/C21H40N2O4/c1-5-6-7-10-15-21(2,3)18(24)14-13-17(20(26)27)23-19(25)12-9-8-11-16-22-4/h17,22H,5-16H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyAKFFKYGANAIOFW-UHFFFAOYSA-N
XLogP3.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid
CID 89136791
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid?
The IUPAC name of 6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid (CID 174169165) is 6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid.
What is the SMILES notation for 6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid?
The canonical SMILES for 6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid is CCCCCCC(C)(C)C(=O)CCC(NC(=O)CCCCCNC)C(=O)O.
What is the InChIKey of 6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid?
The InChIKey is AKFFKYGANAIOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O4/c1-5-6-7-10-15-21(2,3)18(24)14-13-17(20(26)27)23-19(25)12-9-8-11-16-22-4/h17,22H,5-16H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid?
6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid has a molecular weight of 384.56 g/mol, XLogP of 3.68, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[6-(methylamino)hexanoylamino]-5-oxododecanoic acid is sourced from PubChem (CID 174169165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).