2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid

C22H34ClNO2 — CID 68992546

IUPAC2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid
SMILESCCC(C(=O)O)(C(C)C)N(CCC(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H34ClNO2/c1-6-22(17(4)5,20(25)26)24(15-12-16(2)3)21(13-7-14-21)18-8-10-19(23)11-9-18/h8-11,16-17H,6-7,12-15H2,1-5H3,(H,25,26)
InChIKeyGGUFLGKHIRKOGR-UHFFFAOYSA-N
MW379.97 g/mol
LogP5.96
Rot. Bonds9

About 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid

2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid (PubChem CID 68992546) has the molecular formula C22H34ClNO2 and a molecular weight of 379.97 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid
PubChem CID68992546
Molecular FormulaC22H34ClNO2
Molecular Weight379.97 g/mol
Exact Mass379.23
IUPAC Name2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid
SMILESCCC(C(=O)O)(C(C)C)N(CCC(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C22H34ClNO2/c1-6-22(17(4)5,20(25)26)24(15-12-16(2)3)21(13-7-14-21)18-8-10-19(23)11-9-18/h8-11,16-17H,6-7,12-15H2,1-5H3,(H,25,26)
InChIKeyGGUFLGKHIRKOGR-UHFFFAOYSA-N
XLogP5.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.97
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-{[(4-Chlorophenyl)methyl]amino}-3-methylbutanoic acid hydrochloride
CID 42935502
2-[(2-Chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 55124048
2-[(2-Chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62821836
2-[Butan-2-yl-[(4-chloro-3-fluorophenyl)methyl]amino]acetic acid
CID 65058176
2-[(4-Chloro-3-fluorophenyl)methyl-methylamino]propanoic acid
CID 65059781
2-[1-(3-Chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65060591
2-[(4-Chloro-3-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65060830
2-[1-(2-Chloro-4-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65060939
2-[1-(2-Chloro-4-fluorophenyl)ethyl-ethylamino]-2-methylpropanoic acid
CID 65061435
2-[1-(3-Chloro-4-fluorophenyl)ethyl-ethylamino]-2-methylpropanoic acid
CID 65061870
2-[(4-Chloro-3-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 65061960
2-[(4-Chloro-3-fluorophenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 65064480

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid?
The IUPAC name of 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid (CID 68992546) is 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid is CCC(C(=O)O)(C(C)C)N(CCC(C)C)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid?
The InChIKey is GGUFLGKHIRKOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClNO2/c1-6-22(17(4)5,20(25)26)24(15-12-16(2)3)21(13-7-14-21)18-8-10-19(23)11-9-18/h8-11,16-17H,6-7,12-15H2,1-5H3,(H,25,26).
What are the key properties of 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid?
2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid has a molecular weight of 379.97 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]-2-ethyl-3-methylbutanoic acid is sourced from PubChem (CID 68992546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).