(2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H37F2NO6S — CID 71575777

IUPAC(2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(-c2c(C)c(-c3cc(F)c4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)ccc1F
InChIInChI=1S/C32H37F2NO6S/c1-16-14-20(11-12-23(16)33)25-18(3)26(22-15-24(34)29-21(17(22)2)10-9-13-40-29)27(19(4)28(25)35-42(8,38)39)30(31(36)37)41-32(5,6)7/h11-12,14-15,30,35H,9-10,13H2,1-8H3,(H,36,37)/t30-/m0/s1
InChIKeySCEACUHRPLFPKJ-PMERELPUSA-N
MW601.71 g/mol
LogP7.17
Rot. Bonds7

About (2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71575777) has the molecular formula C32H37F2NO6S and a molecular weight of 601.71 g/mol. Its IUPAC name is (2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71575777
Molecular FormulaC32H37F2NO6S
Molecular Weight601.71 g/mol
Exact Mass601.23
IUPAC Name(2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(-c2c(C)c(-c3cc(F)c4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)ccc1F
InChIInChI=1S/C32H37F2NO6S/c1-16-14-20(11-12-23(16)33)25-18(3)26(22-15-24(34)29-21(17(22)2)10-9-13-40-29)27(19(4)28(25)35-42(8,38)39)30(31(36)37)41-32(5,6)7/h11-12,14-15,30,35H,9-10,13H2,1-8H3,(H,36,37)/t30-/m0/s1
InChIKeySCEACUHRPLFPKJ-PMERELPUSA-N
XLogP7.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

2-[2,4-Bis(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethyl-phenyl]-2-tert-butoxy-acetic acid
CID 86575487
2-Tert-butoxy-2-[4-(3,4-dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methylchroman-6-yl)phenyl]acetic acid
CID 86575523
2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380385
2-[4-(3,4-Dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-phenylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380419
2-[2-(2,3-Dihydro-1-benzofuran-5-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380422
(2S)-2-tert-butoxy-2-[10-fluoro-2-(4-methoxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563141
(2S)-2-tert-butoxy-2-(2-chroman-6-yl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl)acetic acid
CID 118563144
(2S)-2-tert-butoxy-2-[10-fluoro-1,4-dimethyl-2-(5-methylchroman-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563150
(2S)-2-tert-butoxy-2-[8-methoxy-1,4-dimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118583909
2-[3-(3-Aminophenyl)-2-chroman-6-yl-6-(trifluoromethyl)phenyl]-2-tert-butoxy-acetic acid
CID 73673494
2-[3-(4-Aminophenyl)-2-chroman-6-yl-6-(trifluoromethyl)phenyl]-2-tert-butoxy-acetic acid
CID 73673607
(2S)-2-tert-butoxy-2-[4-(4-fluoro-3-methyl-phenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methylchroman-6-yl)phenyl]acetic acid
CID 86575541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71575777) is (2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(-c2c(C)c(-c3cc(F)c4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)ccc1F.
What is the InChIKey of (2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SCEACUHRPLFPKJ-PMERELPUSA-N. The full InChI is InChI=1S/C32H37F2NO6S/c1-16-14-20(11-12-23(16)33)25-18(3)26(22-15-24(34)29-21(17(22)2)10-9-13-40-29)27(19(4)28(25)35-42(8,38)39)30(31(36)37)41-32(5,6)7/h11-12,14-15,30,35H,9-10,13H2,1-8H3,(H,36,37)/t30-/m0/s1.
What are the key properties of (2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 601.71 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4-(4-fluoro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71575777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).