(2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

C29H22F4N2O4 — CID 146614991

IUPAC(2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cc(F)c(F)cc2OC2CCC2)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C29H22F4N2O4/c30-20-7-2-8-21(31)26(20)28(36)35-24(29(37)38)12-15-9-10-18(27-17(15)6-3-11-34-27)19-13-22(32)23(33)14-25(19)39-16-4-1-5-16/h2-3,6-11,13-14,16,24H,1,4-5,12H2,(H,35,36)(H,37,38)/t24-/m0/s1
InChIKeyKWCGYVPHERDXLW-DEOSSOPVSA-N
MW538.50 g/mol
LogP5.82
Rot. Bonds8

About (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

(2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 146614991) has the molecular formula C29H22F4N2O4 and a molecular weight of 538.50 g/mol. Its IUPAC name is (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
PubChem CID146614991
Molecular FormulaC29H22F4N2O4
Molecular Weight538.50 g/mol
Exact Mass538.15
IUPAC Name(2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2cc(F)c(F)cc2OC2CCC2)c2ncccc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C29H22F4N2O4/c30-20-7-2-8-21(31)26(20)28(36)35-24(29(37)38)12-15-9-10-18(27-17(15)6-3-11-34-27)19-13-22(32)23(33)14-25(19)39-16-4-1-5-16/h2-3,6-11,13-14,16,24H,1,4-5,12H2,(H,35,36)(H,37,38)/t24-/m0/s1
InChIKeyKWCGYVPHERDXLW-DEOSSOPVSA-N
XLogP5.82
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-{[7-(Quinolin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 9891157
US11866436, Example 93
CID 164915133
US11866436, Example 132
CID 164915166
N-{trans-4-[(8-cyanoquinolin-4-yl)oxy]cyclohexyl}-3-fluorobenzamide
CID 72706003
US11866436, Example 180
CID 164915258
US11845730, Example 103
CID 165143837
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-quinolin-3-ylcyclopentanecarbonyl)amino]propanoic acid
CID 44308206
(S)-2-[(Acridine-9-carbonyl)-amino]-3-(4-pentyloxy-phenyl)-propionic acid
CID 44376672
5-(4-Butoxy-3-((2-fluoro-4-(trifluoromethyl)benzamido)methyl)phenyl)picolinic acid
CID 46879905
N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide
CID 71625031
(S)-2-{[5-(Pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-hexanoic acid
CID 10669708
N-[trans-4-(4-quinolyloxy)cyclohexyl]-3,4-difluorobenzamide
CID 72944084

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 146614991) is (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2cc(F)c(F)cc2OC2CCC2)c2ncccc12)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The InChIKey is KWCGYVPHERDXLW-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H22F4N2O4/c30-20-7-2-8-21(31)26(20)28(36)35-24(29(37)38)12-15-9-10-18(27-17(15)6-3-11-34-27)19-13-22(32)23(33)14-25(19)39-16-4-1-5-16/h2-3,6-11,13-14,16,24H,1,4-5,12H2,(H,35,36)(H,37,38)/t24-/m0/s1.
What are the key properties of (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
(2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid has a molecular weight of 538.50 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2-cyclobutyloxy-4,5-difluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146614991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).