(2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H41ClFNO6S — CID 118563179

IUPAC(2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCCOc1cc(Cl)ccc1-c1c(C)c(-c2c(C)cccc2F)c(N(C)S(C)(=O)=O)c(C)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H41ClFNO6S/c1-10-11-17-41-25-18-22(34)15-16-23(25)27-20(3)28(26-19(2)13-12-14-24(26)35)30(36(8)43(9,39)40)21(4)29(27)31(32(37)38)42-33(5,6)7/h12-16,18,31H,10-11,17H2,1-9H3,(H,37,38)/t31-/m0/s1
InChIKeyFVJUYSSXDMDZDV-HKBQPEDESA-N
MW634.21 g/mol
LogP8.25
Rot. Bonds11

About (2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563179) has the molecular formula C33H41ClFNO6S and a molecular weight of 634.21 g/mol. Its IUPAC name is (2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563179
Molecular FormulaC33H41ClFNO6S
Molecular Weight634.21 g/mol
Exact Mass633.23
IUPAC Name(2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCCOc1cc(Cl)ccc1-c1c(C)c(-c2c(C)cccc2F)c(N(C)S(C)(=O)=O)c(C)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H41ClFNO6S/c1-10-11-17-41-25-18-22(34)15-16-23(25)27-20(3)28(26-19(2)13-12-14-24(26)35)30(36(8)43(9,39)40)21(4)29(27)31(32(37)38)42-33(5,6)7/h12-16,18,31H,10-11,17H2,1-9H3,(H,37,38)/t31-/m0/s1
InChIKeyFVJUYSSXDMDZDV-HKBQPEDESA-N
XLogP8.25
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.21
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]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-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563179) is (2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCCOc1cc(Cl)ccc1-c1c(C)c(-c2c(C)cccc2F)c(N(C)S(C)(=O)=O)c(C)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FVJUYSSXDMDZDV-HKBQPEDESA-N. The full InChI is InChI=1S/C33H41ClFNO6S/c1-10-11-17-41-25-18-22(34)15-16-23(25)27-20(3)28(26-19(2)13-12-14-24(26)35)30(36(8)43(9,39)40)21(4)29(27)31(32(37)38)42-33(5,6)7/h12-16,18,31H,10-11,17H2,1-9H3,(H,37,38)/t31-/m0/s1.
What are the key properties of (2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 634.21 g/mol, XLogP of 8.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-butoxy-4-chlorophenyl)-4-(2-fluoro-6-methylphenyl)-3,6-dimethyl-5-[methyl(methylsulfonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).