(2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H37FN2O6S — CID 71575826

IUPAC(2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(-c2c(C)c(-c3ccc4c(c3C)NCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)ccc1F
InChIInChI=1S/C31H37FN2O6S/c1-16-15-20(9-11-22(16)32)24-18(3)25(21-10-12-23-27(17(21)2)33-13-14-39-23)26(19(4)28(24)34-41(8,37)38)29(30(35)36)40-31(5,6)7/h9-12,15,29,33-34H,13-14H2,1-8H3,(H,35,36)/t29-/m0/s1
InChIKeyIIDUPPJHYTUYGJ-LJAQVGFWSA-N
MW584.71 g/mol
LogP6.51
Rot. Bonds7

About (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71575826) has the molecular formula C31H37FN2O6S and a molecular weight of 584.71 g/mol. Its IUPAC name is (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71575826
Molecular FormulaC31H37FN2O6S
Molecular Weight584.71 g/mol
Exact Mass584.24
IUPAC Name(2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(-c2c(C)c(-c3ccc4c(c3C)NCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)ccc1F
InChIInChI=1S/C31H37FN2O6S/c1-16-15-20(9-11-22(16)32)24-18(3)25(21-10-12-23-27(17(21)2)33-13-14-39-23)26(19(4)28(24)34-41(8,37)38)29(30(35)36)40-31(5,6)7/h9-12,15,29,33-34H,13-14H2,1-8H3,(H,35,36)/t29-/m0/s1
InChIKeyIIDUPPJHYTUYGJ-LJAQVGFWSA-N
XLogP6.51
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71575826) is (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(-c2c(C)c(-c3ccc4c(c3C)NCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2NS(C)(=O)=O)ccc1F.
What is the InChIKey of (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IIDUPPJHYTUYGJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37FN2O6S/c1-16-15-20(9-11-22(16)32)24-18(3)25(21-10-12-23-27(17(21)2)33-13-14-39-23)26(19(4)28(24)34-41(8,37)38)29(30(35)36)40-31(5,6)7/h9-12,15,29,33-34H,13-14H2,1-8H3,(H,35,36)/t29-/m0/s1.
What are the key properties of (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 584.71 g/mol, XLogP of 6.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71575826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).