2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid

C22H33NO11S2 — CID 91401537

IUPAC2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid
SMILESCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)CC(=O)O)cc1.CC(C)(C)C(=O)OCCS(=O)(=O)CC(=O)O
InChIInChI=1S/C13H17NO5S.C9H16O6S/c1-13(2,3)12(17)14-9-4-6-10(7-5-9)20(18,19)8-11(15)16;1-9(2,3)8(12)15-4-5-16(13,14)6-7(10)11/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16);4-6H2,1-3H3,(H,10,11)
InChIKeyMNRAWPDNKYRVEE-UHFFFAOYSA-N
MW551.64 g/mol
LogP1.60
Rot. Bonds9

About 2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid

2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid (PubChem CID 91401537) has the molecular formula C22H33NO11S2 and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid
PubChem CID91401537
Molecular FormulaC22H33NO11S2
Molecular Weight551.64 g/mol
Exact Mass551.15
IUPAC Name2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid
SMILESCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)CC(=O)O)cc1.CC(C)(C)C(=O)OCCS(=O)(=O)CC(=O)O
InChIInChI=1S/C13H17NO5S.C9H16O6S/c1-13(2,3)12(17)14-9-4-6-10(7-5-9)20(18,19)8-11(15)16;1-9(2,3)8(12)15-4-5-16(13,14)6-7(10)11/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16);4-6H2,1-3H3,(H,10,11)
InChIKeyMNRAWPDNKYRVEE-UHFFFAOYSA-N
XLogP1.60
TPSA198.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid?
The IUPAC name of 2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid (CID 91401537) is 2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid?
The canonical SMILES for 2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid is CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)CC(=O)O)cc1.CC(C)(C)C(=O)OCCS(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid?
The InChIKey is MNRAWPDNKYRVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S.C9H16O6S/c1-13(2,3)12(17)14-9-4-6-10(7-5-9)20(18,19)8-11(15)16;1-9(2,3)8(12)15-4-5-16(13,14)6-7(10)11/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16);4-6H2,1-3H3,(H,10,11).
What are the key properties of 2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid?
2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid has a molecular weight of 551.64 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylacetic acid;2-[2-(2,2-dimethylpropanoyloxy)ethylsulfonyl]acetic acid is sourced from PubChem (CID 91401537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).