(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid

C30H35NO5S — CID 118563230

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)[C@@H](C)c2ccccc2-3)cc1
InChIInChI=1S/C30H35NO5S/c1-17-13-15-21(16-14-17)24-18(2)25-23-12-10-9-11-22(23)20(4)31(37(8,34)35)27(25)19(3)26(24)28(29(32)33)36-30(5,6)7/h9-16,20,28H,1-8H3,(H,32,33)/t20-,28-/m0/s1
InChIKeyQHFPPSFWQLSURH-MMTVBGGISA-N
MW521.68 g/mol
LogP6.73
Rot. Bonds5

About (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid

(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 118563230) has the molecular formula C30H35NO5S and a molecular weight of 521.68 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
PubChem CID118563230
Molecular FormulaC30H35NO5S
Molecular Weight521.68 g/mol
Exact Mass521.22
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)[C@@H](C)c2ccccc2-3)cc1
InChIInChI=1S/C30H35NO5S/c1-17-13-15-21(16-14-17)24-18(2)25-23-12-10-9-11-22(23)20(4)31(37(8,34)35)27(25)19(3)26(24)28(29(32)33)36-30(5,6)7/h9-16,20,28H,1-8H3,(H,32,33)/t20-,28-/m0/s1
InChIKeyQHFPPSFWQLSURH-MMTVBGGISA-N
XLogP6.73
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583935
(2S)-2-[7-fluoro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583942
2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 144931652
(2S)-2-[7-fluoro-8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583954
(2S)-2-[8-cyano-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563216
(2S)-2-[4-fluoro-7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[c][2,7]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583986
(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583926
(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563225
methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate
CID 118563083
(2S)-2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563116
(2S)-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563180
(2S)-2-[2-methoxy-6,9-dimethyl-8-(4-methylphenyl)-5-methylsulfonyl-4H-[1,3]thiazolo[5,4-c]quinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118584009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid (CID 118563230) is (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)[C@@H](C)c2ccccc2-3)cc1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is QHFPPSFWQLSURH-MMTVBGGISA-N. The full InChI is InChI=1S/C30H35NO5S/c1-17-13-15-21(16-14-17)24-18(2)25-23-12-10-9-11-22(23)20(4)31(37(8,34)35)27(25)19(3)26(24)28(29(32)33)36-30(5,6)7/h9-16,20,28H,1-8H3,(H,32,33)/t20-,28-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid?
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 521.68 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 118563230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).