2-(7-aminoheptanoylamino)hexanoic acid

C13H26N2O3 — CID 61161785

IUPAC2-(7-aminoheptanoylamino)hexanoic acid
SMILESCCCCC(NC(=O)CCCCCCN)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-2-3-8-11(13(17)18)15-12(16)9-6-4-5-7-10-14/h11H,2-10,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyAYORHJRSLSHSAF-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.66
Rot. Bonds11

About 2-(7-aminoheptanoylamino)hexanoic acid

2-(7-aminoheptanoylamino)hexanoic acid (PubChem CID 61161785) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(7-aminoheptanoylamino)hexanoic acid.

Molecular Properties

Compound Name2-(7-aminoheptanoylamino)hexanoic acid
PubChem CID61161785
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-(7-aminoheptanoylamino)hexanoic acid
SMILESCCCCC(NC(=O)CCCCCCN)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-2-3-8-11(13(17)18)15-12(16)9-6-4-5-7-10-14/h11H,2-10,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyAYORHJRSLSHSAF-UHFFFAOYSA-N
XLogP1.66
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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-amino-2-(decanoylamino)pentanoic acid
CID 54420497
6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411
(2S)-2-(5-aminopentanoylamino)pentanoic acid
CID 103869799
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
(2S)-2-(3-aminopropanoylamino)hexanoic acid
CID 22212413
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794

Frequently Asked Questions

What is the IUPAC name of 2-(7-aminoheptanoylamino)hexanoic acid?
The IUPAC name of 2-(7-aminoheptanoylamino)hexanoic acid (CID 61161785) is 2-(7-aminoheptanoylamino)hexanoic acid.
What is the SMILES notation for 2-(7-aminoheptanoylamino)hexanoic acid?
The canonical SMILES for 2-(7-aminoheptanoylamino)hexanoic acid is CCCCC(NC(=O)CCCCCCN)C(=O)O.
What is the InChIKey of 2-(7-aminoheptanoylamino)hexanoic acid?
The InChIKey is AYORHJRSLSHSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-2-3-8-11(13(17)18)15-12(16)9-6-4-5-7-10-14/h11H,2-10,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(7-aminoheptanoylamino)hexanoic acid?
2-(7-aminoheptanoylamino)hexanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.66, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-aminoheptanoylamino)hexanoic acid is sourced from PubChem (CID 61161785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).