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

C26H27F3N2O6 — CID 168751715

IUPAC(2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid
SMILESCCC(C)(C)[C@H](NC(=O)c1ccc2ccc(CO)nc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C26H27F3N2O6/c1-4-25(2,3)22(24(34)35)31-23(33)19-12-8-16-7-9-17(13-32)30-20(16)21(19)36-14-15-5-10-18(11-6-15)37-26(27,28)29/h5-12,22,32H,4,13-14H2,1-3H3,(H,31,33)(H,34,35)/t22-/m1/s1
InChIKeyDJCVQNDDGLWHJH-JOCHJYFZSA-N
MW520.50 g/mol
LogP4.82
Rot. Bonds10

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

(2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid (PubChem CID 168751715) has the molecular formula C26H27F3N2O6 and a molecular weight of 520.50 g/mol. Its IUPAC name is (2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid
PubChem CID168751715
Molecular FormulaC26H27F3N2O6
Molecular Weight520.50 g/mol
Exact Mass520.18
IUPAC Name(2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid
SMILESCCC(C)(C)[C@H](NC(=O)c1ccc2ccc(CO)nc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C26H27F3N2O6/c1-4-25(2,3)22(24(34)35)31-23(33)19-12-8-16-7-9-17(13-32)30-20(16)21(19)36-14-15-5-10-18(11-6-15)37-26(27,28)29/h5-12,22,32H,4,13-14H2,1-3H3,(H,31,33)(H,34,35)/t22-/m1/s1
InChIKeyDJCVQNDDGLWHJH-JOCHJYFZSA-N
XLogP4.82
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751601
(2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751818
(2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid
CID 168751627
(2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751623
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 168751666
(2S)-3,3-dimethyl-2-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]-2-(trifluoromethyl)-3a,7a-dihydro-1-benzothiophene-5-carbonyl]amino]pentanoic acid
CID 156751414
(2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid
CID 168751637
methyl (2S)-2-[[7-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate
CID 168751677
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
N-cyclobutyl-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carboxamide;formic acid
CID 174532511
(2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid
CID 168751883
(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)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid (CID 168751715) is (2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid is CCC(C)(C)[C@H](NC(=O)c1ccc2ccc(CO)nc2c1OCc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid?
The InChIKey is DJCVQNDDGLWHJH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27F3N2O6/c1-4-25(2,3)22(24(34)35)31-23(33)19-12-8-16-7-9-17(13-32)30-20(16)21(19)36-14-15-5-10-18(11-6-15)37-26(27,28)29/h5-12,22,32H,4,13-14H2,1-3H3,(H,31,33)(H,34,35)/t22-/m1/s1.
What are the key properties of (2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid?
(2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid has a molecular weight of 520.50 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid is sourced from PubChem (CID 168751715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).