2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H42N2O4 — CID 86575486

IUPAC2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCNC(=O)Nc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C33H42N2O4/c1-11-34-32(38)35-29-23(7)28(30(31(36)37)39-33(8,9)10)26(24-14-12-18(2)20(4)16-24)22(6)27(29)25-15-13-19(3)21(5)17-25/h12-17,30H,11H2,1-10H3,(H,36,37)(H2,34,35,38)
InChIKeyBHUJIXHJDAYCQT-UHFFFAOYSA-N
MW530.71 g/mol
LogP7.95
Rot. Bonds7

About 2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86575486) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is 2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86575486
Molecular FormulaC33H42N2O4
Molecular Weight530.71 g/mol
Exact Mass530.31
IUPAC Name2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCNC(=O)Nc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C33H42N2O4/c1-11-34-32(38)35-29-23(7)28(30(31(36)37)39-33(8,9)10)26(24-14-12-18(2)20(4)16-24)22(6)27(29)25-15-13-19(3)21(5)17-25/h12-17,30H,11H2,1-10H3,(H,36,37)(H2,34,35,38)
InChIKeyBHUJIXHJDAYCQT-UHFFFAOYSA-N
XLogP7.95
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

2-[5-Acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-phenyl]-2-tert-butoxy-acetic acid
CID 86575469
2-[5-Amino-2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-phenyl]-2-tert-butoxy-acetic acid
CID 86575485
2-[2,4-Bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-tert-butoxy-acetic acid
CID 86575488
2-[2,4-Bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377410
2-[5-Benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377431
2-[2,4-Bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380288
2-[5-(Benzylamino)-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380378
2-[2,4-Bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(phenylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90382634
(2S)-2-tert-butoxy-2-[1,4,5-trimethyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118583830
(2S)-2-[5-acetyl-1,4-dimethyl-2-(p-tolyl)-6H-phenanthridin-3-yl]-2-tert-butoxy-acetic acid
CID 145754108
(2S)-2-[3-[benzyl(methylsulfonyl)amino]-2,5-dimethyl-6-(p-tolyl)phenyl]-2-tert-butoxy-acetic acid
CID 168271829
3-[3-(2-Carboxyethyl)-6-(4-fluorophenyl)-2-(2-methylpropylcarbamoylamino)phenyl]-2-hydroxypropanoic acid
CID 67589833

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86575486) is 2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCNC(=O)Nc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1.
What is the InChIKey of 2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BHUJIXHJDAYCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-11-34-32(38)35-29-23(7)28(30(31(36)37)39-33(8,9)10)26(24-14-12-18(2)20(4)16-24)22(6)27(29)25-15-13-19(3)21(5)17-25/h12-17,30H,11H2,1-10H3,(H,36,37)(H2,34,35,38).
What are the key properties of 2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 530.71 g/mol, XLogP of 7.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(3,4-dimethylphenyl)-5-(ethylcarbamoylamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86575486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).