2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid

C28H32N2O9S — CID 23288704

IUPAC2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(C(=O)NCC(=O)O)cc1OCCO
InChIInChI=1S/C28H32N2O9S/c1-28(2,3)19-9-11-20(12-10-19)40(35,36)30-21-15-18(27(34)29-17-25(32)33)16-24(38-14-13-31)26(21)39-23-8-6-5-7-22(23)37-4/h5-12,15-16,30-31H,13-14,17H2,1-4H3,(H,29,34)(H,32,33)
InChIKeyVJIZGIHZSNBTPB-UHFFFAOYSA-N
MW572.64 g/mol
LogP3.77
Rot. Bonds12

About 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid

2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid (PubChem CID 23288704) has the molecular formula C28H32N2O9S and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid
PubChem CID23288704
Molecular FormulaC28H32N2O9S
Molecular Weight572.64 g/mol
Exact Mass572.18
IUPAC Name2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(C(=O)NCC(=O)O)cc1OCCO
InChIInChI=1S/C28H32N2O9S/c1-28(2,3)19-9-11-20(12-10-19)40(35,36)30-21-15-18(27(34)29-17-25(32)33)16-24(38-14-13-31)26(21)39-23-8-6-5-7-22(23)37-4/h5-12,15-16,30-31H,13-14,17H2,1-4H3,(H,29,34)(H,32,33)
InChIKeyVJIZGIHZSNBTPB-UHFFFAOYSA-N
XLogP3.77
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid (CID 23288704) is 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(C(=O)NCC(=O)O)cc1OCCO.
What is the InChIKey of 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid?
The InChIKey is VJIZGIHZSNBTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O9S/c1-28(2,3)19-9-11-20(12-10-19)40(35,36)30-21-15-18(27(34)29-17-25(32)33)16-24(38-14-13-31)26(21)39-23-8-6-5-7-22(23)37-4/h5-12,15-16,30-31H,13-14,17H2,1-4H3,(H,29,34)(H,32,33).
What are the key properties of 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid?
2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid has a molecular weight of 572.64 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)benzoyl]amino]acetic acid is sourced from PubChem (CID 23288704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).