2-(7-methyloctanoylamino)hexanoic acid

C15H29NO3 — CID 118160586

IUPAC2-(7-methyloctanoylamino)hexanoic acid
SMILESCCCCC(NC(=O)CCCCCC(C)C)C(=O)O
InChIInChI=1S/C15H29NO3/c1-4-5-10-13(15(18)19)16-14(17)11-8-6-7-9-12(2)3/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyARYYOOJBPPJXGP-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.35
Rot. Bonds11

About 2-(7-methyloctanoylamino)hexanoic acid

2-(7-methyloctanoylamino)hexanoic acid (PubChem CID 118160586) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-(7-methyloctanoylamino)hexanoic acid.

Molecular Properties

Compound Name2-(7-methyloctanoylamino)hexanoic acid
PubChem CID118160586
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name2-(7-methyloctanoylamino)hexanoic acid
SMILESCCCCC(NC(=O)CCCCCC(C)C)C(=O)O
InChIInChI=1S/C15H29NO3/c1-4-5-10-13(15(18)19)16-14(17)11-8-6-7-9-12(2)3/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyARYYOOJBPPJXGP-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-2-(hexadecanoylamino)-5-(methylamino)-5-oxopentanoic acid
CID 89136791
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
(2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 175614156
(2S)-2-(5-aminohexanoylamino)hexanoic acid
CID 107146995
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
(2S)-2-(hexadecanoylamino)-4-hydroxybutanoic acid
CID 57494721
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyloctanoylamino)hexanoic acid?
The IUPAC name of 2-(7-methyloctanoylamino)hexanoic acid (CID 118160586) is 2-(7-methyloctanoylamino)hexanoic acid.
What is the SMILES notation for 2-(7-methyloctanoylamino)hexanoic acid?
The canonical SMILES for 2-(7-methyloctanoylamino)hexanoic acid is CCCCC(NC(=O)CCCCCC(C)C)C(=O)O.
What is the InChIKey of 2-(7-methyloctanoylamino)hexanoic acid?
The InChIKey is ARYYOOJBPPJXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-4-5-10-13(15(18)19)16-14(17)11-8-6-7-9-12(2)3/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-(7-methyloctanoylamino)hexanoic acid?
2-(7-methyloctanoylamino)hexanoic acid has a molecular weight of 271.40 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyloctanoylamino)hexanoic acid is sourced from PubChem (CID 118160586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).