2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C26H29NO7S — CID 175248368

IUPAC2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1cc(COc2ccccc2-c2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc2)cc(OC)c1
InChIInChI=1S/C26H29NO7S/c1-17(2)25(26(28)29)27-35(30,31)22-11-9-19(10-12-22)23-7-5-6-8-24(23)34-16-18-13-20(32-3)15-21(14-18)33-4/h5-15,17,25,27H,16H2,1-4H3,(H,28,29)
InChIKeyZVUBTIDQTRUXGZ-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.34
Rot. Bonds11

About 2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 175248368) has the molecular formula C26H29NO7S and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID175248368
Molecular FormulaC26H29NO7S
Molecular Weight499.59 g/mol
Exact Mass499.17
IUPAC Name2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCOc1cc(COc2ccccc2-c2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc2)cc(OC)c1
InChIInChI=1S/C26H29NO7S/c1-17(2)25(26(28)29)27-35(30,31)22-11-9-19(10-12-22)23-7-5-6-8-24(23)34-16-18-13-20(32-3)15-21(14-18)33-4/h5-15,17,25,27H,16H2,1-4H3,(H,28,29)
InChIKeyZVUBTIDQTRUXGZ-UHFFFAOYSA-N
XLogP4.34
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 58959617
2-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 44669136
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68982188
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2R)-3-methyl-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 93216961
2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 136551844
(2S)-2-[[4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59483367
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 175248368) is 2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is COc1cc(COc2ccccc2-c2ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc2)cc(OC)c1.
What is the InChIKey of 2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is ZVUBTIDQTRUXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7S/c1-17(2)25(26(28)29)27-35(30,31)22-11-9-19(10-12-22)23-7-5-6-8-24(23)34-16-18-13-20(32-3)15-21(14-18)33-4/h5-15,17,25,27H,16H2,1-4H3,(H,28,29).
What are the key properties of 2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 499.59 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 175248368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).