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

C21H33N3O4 — CID 121340194

IUPAC(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid
SMILESCOC(=O)CC[C@@H](CC(=O)O)n1nnc(C2CC(CC(C)(C)C)C2)c1C1CC1
InChIInChI=1S/C21H33N3O4/c1-21(2,3)12-13-9-15(10-13)19-20(14-5-6-14)24(23-22-19)16(11-17(25)26)7-8-18(27)28-4/h13-16H,5-12H2,1-4H3,(H,25,26)/t13?,15?,16-/m0/s1
InChIKeyRLPIPAPTQCHIOT-BCLQGDPASA-N
MW391.51 g/mol
LogP4.05
Rot. Bonds9

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

(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid (PubChem CID 121340194) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid
PubChem CID121340194
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid
SMILESCOC(=O)CC[C@@H](CC(=O)O)n1nnc(C2CC(CC(C)(C)C)C2)c1C1CC1
InChIInChI=1S/C21H33N3O4/c1-21(2,3)12-13-9-15(10-13)19-20(14-5-6-14)24(23-22-19)16(11-17(25)26)7-8-18(27)28-4/h13-16H,5-12H2,1-4H3,(H,25,26)/t13?,15?,16-/m0/s1
InChIKeyRLPIPAPTQCHIOT-BCLQGDPASA-N
XLogP4.05
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methoxy-6-oxohexanoic acid?
The IUPAC name of (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid (CID 121340194) is (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid.
What is the SMILES notation for (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid?
The canonical SMILES for (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid is COC(=O)CC[C@@H](CC(=O)O)n1nnc(C2CC(CC(C)(C)C)C2)c1C1CC1.
What is the InChIKey of (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid?
The InChIKey is RLPIPAPTQCHIOT-BCLQGDPASA-N. The full InChI is InChI=1S/C21H33N3O4/c1-21(2,3)12-13-9-15(10-13)19-20(14-5-6-14)24(23-22-19)16(11-17(25)26)7-8-18(27)28-4/h13-16H,5-12H2,1-4H3,(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-methoxy-6-oxohexanoic acid?
(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid has a molecular weight of 391.51 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxy-6-oxohexanoic acid is sourced from PubChem (CID 121340194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).