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

C31H42FNO6S — CID 90380249

IUPAC(2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NS(=O)(=O)CC2CCCCC2)c(C)c([C@H](OC(C)(C)C)C(=O)O)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C31H42FNO6S/c1-18-15-25(33-40(36,37)17-21-11-8-7-9-12-21)20(3)27(29(30(34)35)39-31(4,5)6)26(18)23-16-24(32)28-22(19(23)2)13-10-14-38-28/h15-16,21,29,33H,7-14,17H2,1-6H3,(H,34,35)/t29-/m0/s1
InChIKeyONTNYXVNWDIVBB-LJAQVGFWSA-N
MW575.74 g/mol
LogP7.01
Rot. Bonds8

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

(2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380249) has the molecular formula C31H42FNO6S and a molecular weight of 575.74 g/mol. Its IUPAC name is (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380249
Molecular FormulaC31H42FNO6S
Molecular Weight575.74 g/mol
Exact Mass575.27
IUPAC Name(2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NS(=O)(=O)CC2CCCCC2)c(C)c([C@H](OC(C)(C)C)C(=O)O)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C31H42FNO6S/c1-18-15-25(33-40(36,37)17-21-11-8-7-9-12-21)20(3)27(29(30(34)35)39-31(4,5)6)26(18)23-16-24(32)28-22(19(23)2)13-10-14-38-28/h15-16,21,29,33H,7-14,17H2,1-6H3,(H,34,35)/t29-/m0/s1
InChIKeyONTNYXVNWDIVBB-LJAQVGFWSA-N
XLogP7.01
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-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-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380249) is (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(NS(=O)(=O)CC2CCCCC2)c(C)c([C@H](OC(C)(C)C)C(=O)O)c1-c1cc(F)c2c(c1C)CCCO2.
What is the InChIKey of (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ONTNYXVNWDIVBB-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H42FNO6S/c1-18-15-25(33-40(36,37)17-21-11-8-7-9-12-21)20(3)27(29(30(34)35)39-31(4,5)6)26(18)23-16-24(32)28-22(19(23)2)13-10-14-38-28/h15-16,21,29,33H,7-14,17H2,1-6H3,(H,34,35)/t29-/m0/s1.
What are the key properties of (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 575.74 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(cyclohexylmethylsulfonylamino)-2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).