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

C20H31N3O4 — CID 121333626

IUPAC(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid
SMILESCC(C)(C)CC1CC(c2nnn([C@@H](CCC(=O)O)CC(=O)O)c2C2CC2)C1
InChIInChI=1S/C20H31N3O4/c1-20(2,3)11-12-8-14(9-12)18-19(13-4-5-13)23(22-21-18)15(10-17(26)27)6-7-16(24)25/h12-15H,4-11H2,1-3H3,(H,24,25)(H,26,27)/t12?,14?,15-/m0/s1
InChIKeyLDBCRSNWYSHDOA-ZALBZXLWSA-N
MW377.49 g/mol
LogP3.97
Rot. Bonds9

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

(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid (PubChem CID 121333626) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid.

Molecular Properties

Compound Name(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid
PubChem CID121333626
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid
SMILESCC(C)(C)CC1CC(c2nnn([C@@H](CCC(=O)O)CC(=O)O)c2C2CC2)C1
InChIInChI=1S/C20H31N3O4/c1-20(2,3)11-12-8-14(9-12)18-19(13-4-5-13)23(22-21-18)15(10-17(26)27)6-7-16(24)25/h12-15H,4-11H2,1-3H3,(H,24,25)(H,26,27)/t12?,14?,15-/m0/s1
InChIKeyLDBCRSNWYSHDOA-ZALBZXLWSA-N
XLogP3.97
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid with MolForge

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Related Compounds

3-[5-Cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-hydroxypentanoic acid
CID 71114806
3-[5-Cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-oxopentanoic acid
CID 89286682
tert-Butyl (S)-3-{5-cyclopropyl-4-[3-(2,2-dimethyl-propyl)-cyclobutyl]-[1,2,3]triazol-1-yl}-6-hydroxy-hexanoate
CID 90130603
(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid
CID 121333540
3-[5-Cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-hydroxyhexanoic acid
CID 121333542
3-[5-Cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid
CID 121333628
(4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 121340191
1-tert-Butyl 6-methyl (S)-3-{5-cyclopropyl-4-[3-(2,2-dimethyl-propyl)-cyclobutyl]-[1,2,3]triazol-1-yl}hexanedioate
CID 121340192
(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid
CID 121340194
(3S)-6-butoxy-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]hexanoic acid
CID 121345624
3-[5-Cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]pentanedioic acid
CID 123197655
1-tert-butyl (S)-3-{5-cyclopropyl-4-[3-(2,2-dimethyl-propyl)-cyclobutyl]-[1,2,3]triazol-1-yl}hexanedioate
CID 131747782

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid?
The IUPAC name of (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid (CID 121333626) is (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid.
What is the SMILES notation for (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid?
The canonical SMILES for (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid is CC(C)(C)CC1CC(c2nnn([C@@H](CCC(=O)O)CC(=O)O)c2C2CC2)C1.
What is the InChIKey of (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid?
The InChIKey is LDBCRSNWYSHDOA-ZALBZXLWSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-20(2,3)11-12-8-14(9-12)18-19(13-4-5-13)23(22-21-18)15(10-17(26)27)6-7-16(24)25/h12-15H,4-11H2,1-3H3,(H,24,25)(H,26,27)/t12?,14?,15-/m0/s1.
What are the key properties of (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid?
(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid has a molecular weight of 377.49 g/mol, XLogP of 3.97, 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]hexanedioic acid is sourced from PubChem (CID 121333626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).