3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid

C28H34N2O5 — CID 143284775

IUPAC3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCCN(C(=O)[C@H]1CCN(C(=O)c2ccc(OCC(C)(C)C(=O)O)cc2)c2ccccc21)C1CCC1
InChIInChI=1S/C28H34N2O5/c1-4-29(20-8-7-9-20)26(32)23-16-17-30(24-11-6-5-10-22(23)24)25(31)19-12-14-21(15-13-19)35-18-28(2,3)27(33)34/h5-6,10-15,20,23H,4,7-9,16-18H2,1-3H3,(H,33,34)/t23-/m0/s1
InChIKeyYJHVLLODTJUHBM-QHCPKHFHSA-N
MW478.59 g/mol
LogP4.71
Rot. Bonds8

About 3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid

3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 143284775) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID143284775
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCCN(C(=O)[C@H]1CCN(C(=O)c2ccc(OCC(C)(C)C(=O)O)cc2)c2ccccc21)C1CCC1
InChIInChI=1S/C28H34N2O5/c1-4-29(20-8-7-9-20)26(32)23-16-17-30(24-11-6-5-10-22(23)24)25(31)19-12-14-21(15-13-19)35-18-28(2,3)27(33)34/h5-6,10-15,20,23H,4,7-9,16-18H2,1-3H3,(H,33,34)/t23-/m0/s1
InChIKeyYJHVLLODTJUHBM-QHCPKHFHSA-N
XLogP4.71
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2-methylpropanoic acid
CID 143284792
ethyl 4-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]butanoate
CID 143284843
3-[4-[(4S)-4-[(4-chlorophenyl)-ethylcarbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]-2-fluorophenyl]-2,2-dimethylpropanoic acid
CID 143284727
[3-(diethylamino)pyrazol-1-yl]-[(4S)-1-(4-methoxybenzoyl)-3,4-dihydro-2H-quinolin-4-yl]methanone
CID 143284820
5-[4-[(2S,4R)-4-[cyclopropyl(ethyl)carbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2,2-dimethylpentanoic acid
CID 58732788
1-[cyclopropyl(ethyl)carbamoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565487
(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(4-methoxyphenyl)methanone
CID 110709476
4-[4-[4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
CID 67164811
4-[4-[(2S,4R)-4-[(4-chlorophenyl)-ethylcarbamoyl]-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanoic acid
CID 140509528
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676
1-(5-methylfuran-3-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 114819137
(2S,4R)-N-cyclopropyl-N-ethyl-1-(4-ethylbenzoyl)-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 58732818

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid (CID 143284775) is 3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid is CCN(C(=O)[C@H]1CCN(C(=O)c2ccc(OCC(C)(C)C(=O)O)cc2)c2ccccc21)C1CCC1.
What is the InChIKey of 3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is YJHVLLODTJUHBM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-4-29(20-8-7-9-20)26(32)23-16-17-30(24-11-6-5-10-22(23)24)25(31)19-12-14-21(15-13-19)35-18-28(2,3)27(33)34/h5-6,10-15,20,23H,4,7-9,16-18H2,1-3H3,(H,33,34)/t23-/m0/s1.
What are the key properties of 3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid?
3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 478.59 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4S)-4-[cyclobutyl(ethyl)carbamoyl]-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 143284775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).