6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid

C13H24N2O5 — CID 123913806

IUPAC6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid
SMILESNCCCCC(CCNC(=O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C13H24N2O5/c14-8-2-1-4-10(13(19)20)7-9-15-11(16)5-3-6-12(17)18/h10H,1-9,14H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyYVPAQRMZXMJPAP-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.58
Rot. Bonds12

About 6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid

6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid (PubChem CID 123913806) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid
PubChem CID123913806
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid
SMILESNCCCCC(CCNC(=O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C13H24N2O5/c14-8-2-1-4-10(13(19)20)7-9-15-11(16)5-3-6-12(17)18/h10H,1-9,14H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyYVPAQRMZXMJPAP-UHFFFAOYSA-N
XLogP0.58
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

15-(6-aminohexanoylamino)pentadecanoic acid
CID 170598253
8-(8-aminooctanoylamino)octanoic acid
CID 16654921
2-[2-(octadecanoylamino)ethyl]docosanoic acid
CID 23189077
5-(2-aminoethylamino)-5-oxopentanoic acid;hydrochloride
CID 172550170
11-(5-aminopentanoylamino)undecanoic acid;ethane
CID 170598390
6-(5-aminopentanoylamino)hexanoic acid;ethane
CID 144538701
(2S)-2-amino-6-(8-aminooctanoylamino)hexanoic acid
CID 89408700
N,N'-bis(7-aminoheptyl)pentanediamide
CID 86136288
henicosane-1,11,21-tricarboxylic acid
CID 12632759
4-(8-aminooctylamino)-4-oxobutanoic acid
CID 118437583
12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid
CID 158040348
6-amino-2-(2-hydroxyethyl)hexanoic acid
CID 104681384

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid?
The IUPAC name of 6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid (CID 123913806) is 6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid.
What is the SMILES notation for 6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid?
The canonical SMILES for 6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid is NCCCCC(CCNC(=O)CCCC(=O)O)C(=O)O.
What is the InChIKey of 6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid?
The InChIKey is YVPAQRMZXMJPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c14-8-2-1-4-10(13(19)20)7-9-15-11(16)5-3-6-12(17)18/h10H,1-9,14H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid?
6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid has a molecular weight of 288.34 g/mol, XLogP of 0.58, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2-(4-carboxybutanoylamino)ethyl]hexanoic acid is sourced from PubChem (CID 123913806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).