3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid

C20H24N2O6S — CID 3237642

IUPAC3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C20H24N2O6S/c1-13(2)28-17-8-4-15(5-9-17)19(12-20(24)25)22-29(26,27)18-10-6-16(7-11-18)21-14(3)23/h4-11,13,19,22H,12H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyCOWXSRNCDHSQCQ-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.93
Rot. Bonds9

About 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid

3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid (PubChem CID 3237642) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid
PubChem CID3237642
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C20H24N2O6S/c1-13(2)28-17-8-4-15(5-9-17)19(12-20(24)25)22-29(26,27)18-10-6-16(7-11-18)21-14(3)23/h4-11,13,19,22H,12H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyCOWXSRNCDHSQCQ-UHFFFAOYSA-N
XLogP2.93
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 1262069
(3R)-3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propoxyphenyl)propanoic acid
CID 7044809
(3S)-3-[(4-acetamidophenyl)sulfonylamino]-3-(4-methylphenyl)propanoate
CID 2459105
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
N-[4-[(4-propan-2-yloxyphenyl)methylsulfamoyl]phenyl]acetamide
CID 53281637
3-(benzenesulfonamido)-3-(4-propan-2-ylphenyl)propanoic acid
CID 5188493
3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid
CID 3674305
N-[4-[1-(4-methylphenyl)propylsulfamoyl]phenyl]acetamide
CID 22201131
N-[4-[1-(4-propan-2-ylphenyl)ethylsulfamoyl]phenyl]acetamide
CID 22201175
N-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]acetamide
CID 730422
(2R)-2-[(4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
CID 42254919
(3R)-3-acetamido-3-phenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 8752777

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid (CID 3237642) is 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid is CC(=O)Nc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is COWXSRNCDHSQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-13(2)28-17-8-4-15(5-9-17)19(12-20(24)25)22-29(26,27)18-10-6-16(7-11-18)21-14(3)23/h4-11,13,19,22H,12H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 420.49 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 3237642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).