(3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid

C26H45N3O3 — CID 121345624

IUPAC(3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid
SMILESCCCCOCCC[C@@H](CC(=O)O)c1nnn(C2CC(CC(C)(C)C(C)C)C2)c1C1CC1
InChIInChI=1S/C26H45N3O3/c1-6-7-12-32-13-8-9-21(16-23(30)31)24-25(20-10-11-20)29(28-27-24)22-14-19(15-22)17-26(4,5)18(2)3/h18-22H,6-17H2,1-5H3,(H,30,31)/t19?,21-,22?/m0/s1
InChIKeyDBLIAPZOAMTAHH-IRQNMHNUSA-N
MW447.66 g/mol
LogP6.33
Rot. Bonds15

About (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid

(3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid (PubChem CID 121345624) has the molecular formula C26H45N3O3 and a molecular weight of 447.66 g/mol. Its IUPAC name is (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid.

Molecular Properties

Compound Name(3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid
PubChem CID121345624
Molecular FormulaC26H45N3O3
Molecular Weight447.66 g/mol
Exact Mass447.35
IUPAC Name(3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid
SMILESCCCCOCCC[C@@H](CC(=O)O)c1nnn(C2CC(CC(C)(C)C(C)C)C2)c1C1CC1
InChIInChI=1S/C26H45N3O3/c1-6-7-12-32-13-8-9-21(16-23(30)31)24-25(20-10-11-20)29(28-27-24)22-14-19(15-22)17-26(4,5)18(2)3/h18-22H,6-17H2,1-5H3,(H,30,31)/t19?,21-,22?/m0/s1
InChIKeyDBLIAPZOAMTAHH-IRQNMHNUSA-N
XLogP6.33
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid?
The IUPAC name of (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid (CID 121345624) is (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid.
What is the SMILES notation for (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid?
The canonical SMILES for (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid is CCCCOCCC[C@@H](CC(=O)O)c1nnn(C2CC(CC(C)(C)C(C)C)C2)c1C1CC1.
What is the InChIKey of (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid?
The InChIKey is DBLIAPZOAMTAHH-IRQNMHNUSA-N. The full InChI is InChI=1S/C26H45N3O3/c1-6-7-12-32-13-8-9-21(16-23(30)31)24-25(20-10-11-20)29(28-27-24)22-14-19(15-22)17-26(4,5)18(2)3/h18-22H,6-17H2,1-5H3,(H,30,31)/t19?,21-,22?/m0/s1.
What are the key properties of (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid?
(3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid has a molecular weight of 447.66 g/mol, XLogP of 6.33, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid is sourced from PubChem (CID 121345624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).