(2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C21H31NO3 — CID 162048347

IUPAC(2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCC[C@@H](CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O
InChIInChI=1S/C21H31NO3/c1-2-16(21(23)24)11-12-25-19-13-15(14-19)7-9-18-10-8-17-5-3-4-6-20(17)22-18/h8,10,15-16,19H,2-7,9,11-14H2,1H3,(H,23,24)/t15?,16-,19?/m0/s1
InChIKeyAHWSYLJYLAMCEE-WUJZJPHMSA-N
MW345.48 g/mol
LogP4.19
Rot. Bonds9

About (2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 162048347) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID162048347
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCC[C@@H](CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O
InChIInChI=1S/C21H31NO3/c1-2-16(21(23)24)11-12-25-19-13-15(14-19)7-9-18-10-8-17-5-3-4-6-20(17)22-18/h8,10,15-16,19H,2-7,9,11-14H2,1H3,(H,23,24)/t15?,16-,19?/m0/s1
InChIKeyAHWSYLJYLAMCEE-WUJZJPHMSA-N
XLogP4.19
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid with MolForge

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Related Compounds

4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-oxo-2-[2-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxyethyl]butanoic acid
CID 153028344
2-(2-methylpropoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 158766073
2-[(3-methyloxetane-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 158031009
(2S)-2-[[(2S)-2-phenylpropanoyl]amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 161011469
2-[(4,6-dimethylpyrimidine-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 157349113
methyl 2-(propan-2-yloxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoate
CID 158515967
tris(2-acetamido-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);bis(azetidine);cyclopentane;ethane;bis(2-(methoxycarbonylamino)-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid);piperidine;pyrrolidine
CID 160812276
2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 160779568
(2S)-2-[(3-chloro-5-fluoropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 160527634
2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462433
(2S)-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462436
2-[[2-(3,5-dimethylpyrazol-1-yl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146789861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of (2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 162048347) is (2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for (2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for (2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is CC[C@@H](CCOC1CC(CCc2ccc3c(n2)CCCC3)C1)C(=O)O.
What is the InChIKey of (2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is AHWSYLJYLAMCEE-WUJZJPHMSA-N. The full InChI is InChI=1S/C21H31NO3/c1-2-16(21(23)24)11-12-25-19-13-15(14-19)7-9-18-10-8-17-5-3-4-6-20(17)22-18/h8,10,15-16,19H,2-7,9,11-14H2,1H3,(H,23,24)/t15?,16-,19?/m0/s1.
What are the key properties of (2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
(2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 345.48 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-4-[3-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 162048347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).