(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid

C20H33N3O3 — CID 121333540

IUPAC(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid
SMILESCC(C)(C)CC1CC(c2nnn([C@@H](CCCO)CC(=O)O)c2C2CC2)C1
InChIInChI=1S/C20H33N3O3/c1-20(2,3)12-13-9-15(10-13)18-19(14-6-7-14)23(22-21-18)16(5-4-8-24)11-17(25)26/h13-16,24H,4-12H2,1-3H3,(H,25,26)/t13?,15?,16-/m0/s1
InChIKeyKBZMWMHXEZSLSH-BCLQGDPASA-N
MW363.50 g/mol
LogP3.87
Rot. Bonds9

About (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid

(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid (PubChem CID 121333540) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid
PubChem CID121333540
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid
SMILESCC(C)(C)CC1CC(c2nnn([C@@H](CCCO)CC(=O)O)c2C2CC2)C1
InChIInChI=1S/C20H33N3O3/c1-20(2,3)12-13-9-15(10-13)18-19(14-6-7-14)23(22-21-18)16(5-4-8-24)11-17(25)26/h13-16,24H,4-12H2,1-3H3,(H,25,26)/t13?,15?,16-/m0/s1
InChIKeyKBZMWMHXEZSLSH-BCLQGDPASA-N
XLogP3.87
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid?
The IUPAC name of (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid (CID 121333540) is (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid.
What is the SMILES notation for (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid?
The canonical SMILES for (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid is CC(C)(C)CC1CC(c2nnn([C@@H](CCCO)CC(=O)O)c2C2CC2)C1.
What is the InChIKey of (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid?
The InChIKey is KBZMWMHXEZSLSH-BCLQGDPASA-N. The full InChI is InChI=1S/C20H33N3O3/c1-20(2,3)12-13-9-15(10-13)18-19(14-6-7-14)23(22-21-18)16(5-4-8-24)11-17(25)26/h13-16,24H,4-12H2,1-3H3,(H,25,26)/t13?,15?,16-/m0/s1.
What are the key properties of (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid?
(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid has a molecular weight of 363.50 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid is sourced from PubChem (CID 121333540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).