(2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid

C24H23F3N2O5 — CID 168751627

IUPAC(2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc2cccnc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C24H23F3N2O5/c1-23(2,3)20(22(31)32)29-21(30)17-11-8-15-5-4-12-28-18(15)19(17)33-13-14-6-9-16(10-7-14)34-24(25,26)27/h4-12,20H,13H2,1-3H3,(H,29,30)(H,31,32)/t20-/m1/s1
InChIKeyUPSMVZNZFQKEHI-HXUWFJFHSA-N
MW476.45 g/mol
LogP4.94
Rot. Bonds7

About (2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid

(2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid (PubChem CID 168751627) has the molecular formula C24H23F3N2O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid
PubChem CID168751627
Molecular FormulaC24H23F3N2O5
Molecular Weight476.45 g/mol
Exact Mass476.16
IUPAC Name(2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1ccc2cccnc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C24H23F3N2O5/c1-23(2,3)20(22(31)32)29-21(30)17-11-8-15-5-4-12-28-18(15)19(17)33-13-14-6-9-16(10-7-14)34-24(25,26)27/h4-12,20H,13H2,1-3H3,(H,29,30)(H,31,32)/t20-/m1/s1
InChIKeyUPSMVZNZFQKEHI-HXUWFJFHSA-N
XLogP4.94
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751715
(2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751623
(2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751601
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 168751666
(2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751818
(2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
CID 168751647
(2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
CID 168751884
benzyl 8-phenylmethoxyquinoline-7-carboxylate
CID 77134381
(2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid
CID 168751637
N-cyclobutyl-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carboxamide;formic acid
CID 174532511
N-[2-methoxy-1-[4-(trifluoromethoxy)phenyl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 121361561
(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751650

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid (CID 168751627) is (2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid is CC(C)(C)[C@H](NC(=O)c1ccc2cccnc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid?
The InChIKey is UPSMVZNZFQKEHI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H23F3N2O5/c1-23(2,3)20(22(31)32)29-21(30)17-11-8-15-5-4-12-28-18(15)19(17)33-13-14-6-9-16(10-7-14)34-24(25,26)27/h4-12,20H,13H2,1-3H3,(H,29,30)(H,31,32)/t20-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid?
(2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid has a molecular weight of 476.45 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid is sourced from PubChem (CID 168751627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).