2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid

C23H43NO3 — CID 174875035

IUPAC2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid
SMILESCCCCCCCCCCCCCC1CC(=O)C1CCCCC(N)C(=O)O
InChIInChI=1S/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-18-22(25)20(19)16-13-14-17-21(24)23(26)27/h19-21H,2-18,24H2,1H3,(H,26,27)
InChIKeyHCQBJCXSWMALTI-UHFFFAOYSA-N
MW381.60 g/mol
LogP5.86
Rot. Bonds18

About 2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid

2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid (PubChem CID 174875035) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is 2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid.

Molecular Properties

Compound Name2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid
PubChem CID174875035
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Name2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid
SMILESCCCCCCCCCCCCCC1CC(=O)C1CCCCC(N)C(=O)O
InChIInChI=1S/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-18-22(25)20(19)16-13-14-17-21(24)23(26)27/h19-21H,2-18,24H2,1H3,(H,26,27)
InChIKeyHCQBJCXSWMALTI-UHFFFAOYSA-N
XLogP5.86
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminododecanoic acid
CID 10560640
2-amino-6-(2,5-dioxo-3-tetracosylpyrrolidin-1-yl)hexanoic acid
CID 90369111
2-aminohexadecanoic acid;azane
CID 175267671
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444
2-decylcyclohexan-1-one;2,6-diaminohexanoic acid
CID 66768529
6-[(1R,2S)-2-(3-aminooctyl)-5-oxocyclopentyl]hexanoic acid
CID 18594831
2-aminodecanoic acid;prop-2-enoic acid
CID 160700626
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
2-aminoundecanoic acid;2-methylprop-2-enamide
CID 157268001

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid?
The IUPAC name of 2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid (CID 174875035) is 2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid.
What is the SMILES notation for 2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid?
The canonical SMILES for 2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid is CCCCCCCCCCCCCC1CC(=O)C1CCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid?
The InChIKey is HCQBJCXSWMALTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-18-22(25)20(19)16-13-14-17-21(24)23(26)27/h19-21H,2-18,24H2,1H3,(H,26,27).
What are the key properties of 2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid?
2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid has a molecular weight of 381.60 g/mol, XLogP of 5.86, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid is sourced from PubChem (CID 174875035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).