2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H35NO6 — CID 90377454

IUPAC2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(=O)Nc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)OCO3)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C31H35NO6/c1-16-9-10-21(13-17(16)2)26-18(3)25(22-11-12-23-24(14-22)37-15-36-23)27(19(4)28(26)32-20(5)33)29(30(34)35)38-31(6,7)8/h9-14,29H,15H2,1-8H3,(H,32,33)(H,34,35)
InChIKeyGLHGNYUTQQNPPT-UHFFFAOYSA-N
MW517.62 g/mol
LogP6.88
Rot. Bonds6

About 2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377454) has the molecular formula C31H35NO6 and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377454
Molecular FormulaC31H35NO6
Molecular Weight517.62 g/mol
Exact Mass517.25
IUPAC Name2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(=O)Nc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)OCO3)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C31H35NO6/c1-16-9-10-21(13-17(16)2)26-18(3)25(22-11-12-23-24(14-22)37-15-36-23)27(19(4)28(26)32-20(5)33)29(30(34)35)38-31(6,7)8/h9-14,29H,15H2,1-8H3,(H,32,33)(H,34,35)
InChIKeyGLHGNYUTQQNPPT-UHFFFAOYSA-N
XLogP6.88
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-acetamido-2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380380
2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377410
2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134526488
2-[2-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380403
2-[2-(cyclohexen-1-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfanylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134526517
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377449
2-[2-benzamido-4,6-bis(3,4-dimethylphenyl)-5-methyl-1,3-benzothiazol-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377507
2-[5-(1,3-benzodioxol-5-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206544
5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline
CID 155373196
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 158655871
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380421
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 163719569

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377454) is 2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(=O)Nc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)OCO3)c(C)c1-c1ccc(C)c(C)c1.
What is the InChIKey of 2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GLHGNYUTQQNPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO6/c1-16-9-10-21(13-17(16)2)26-18(3)25(22-11-12-23-24(14-22)37-15-36-23)27(19(4)28(26)32-20(5)33)29(30(34)35)38-31(6,7)8/h9-14,29H,15H2,1-8H3,(H,32,33)(H,34,35).
What are the key properties of 2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 517.62 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetamido-2-(1,3-benzodioxol-5-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).