(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid

C30H22F2N2O4 — CID 11237587

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid
SMILESCOc1ccc2ccccc2c1-c1ccc2cc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)ccc2n1
InChIInChI=1S/C30H22F2N2O4/c1-38-26-14-11-18-5-2-3-6-20(18)27(26)24-13-10-19-15-17(9-12-23(19)33-24)16-25(30(36)37)34-29(35)28-21(31)7-4-8-22(28)32/h2-15,25H,16H2,1H3,(H,34,35)(H,36,37)/t25-/m0/s1
InChIKeySULCYRPHHWVOHX-VWLOTQADSA-N
MW512.51 g/mol
LogP5.77
Rot. Bonds7

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid (PubChem CID 11237587) has the molecular formula C30H22F2N2O4 and a molecular weight of 512.51 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid
PubChem CID11237587
Molecular FormulaC30H22F2N2O4
Molecular Weight512.51 g/mol
Exact Mass512.15
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid
SMILESCOc1ccc2ccccc2c1-c1ccc2cc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)ccc2n1
InChIInChI=1S/C30H22F2N2O4/c1-38-26-14-11-18-5-2-3-6-20(18)27(26)24-13-10-19-15-17(9-12-23(19)33-24)16-25(30(36)37)34-29(35)28-21(31)7-4-8-22(28)32/h2-15,25H,16H2,1H3,(H,34,35)(H,36,37)/t25-/m0/s1
InChIKeySULCYRPHHWVOHX-VWLOTQADSA-N
XLogP5.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-dimethoxybenzoyl)amino]-3-[2-[2-(trifluoromethyl)phenyl]quinolin-6-yl]propanoic acid
CID 68593409
(2R)-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68592486
3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid
CID 154454380
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;sulfane
CID 161039986
(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propanoic acid
CID 118596119
2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-sulfopropanoic acid
CID 142765800
methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate
CID 11999284
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2-methoxyphenyl)quinolin-6-yl]propanoic acid
CID 68593766
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid
CID 11431805
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid
CID 69118704

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid (CID 11237587) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid is COc1ccc2ccccc2c1-c1ccc2cc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)ccc2n1.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid?
The InChIKey is SULCYRPHHWVOHX-VWLOTQADSA-N. The full InChI is InChI=1S/C30H22F2N2O4/c1-38-26-14-11-18-5-2-3-6-20(18)27(26)24-13-10-19-15-17(9-12-23(19)33-24)16-25(30(36)37)34-29(35)28-21(31)7-4-8-22(28)32/h2-15,25H,16H2,1H3,(H,34,35)(H,36,37)/t25-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid has a molecular weight of 512.51 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[2-(2-methoxynaphthalen-1-yl)quinolin-6-yl]propanoic acid is sourced from PubChem (CID 11237587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).