(2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid

C24H25NO5S — CID 57393744

IUPAC(2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C24H25NO5S/c1-17(2)23(24(26)27)25-31(28,29)22-14-10-20(11-15-22)19-8-12-21(13-9-19)30-16-18-6-4-3-5-7-18/h3-15,17,23,25H,16H2,1-2H3,(H,26,27)/t23-/m1/s1
InChIKeyBQWMHBWBEWWNOR-HSZRJFAPSA-N
MW439.53 g/mol
LogP4.32
Rot. Bonds9

About (2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 57393744) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid
PubChem CID57393744
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name(2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C24H25NO5S/c1-17(2)23(24(26)27)25-31(28,29)22-14-10-20(11-15-22)19-8-12-21(13-9-19)30-16-18-6-4-3-5-7-18/h3-15,17,23,25H,16H2,1-2H3,(H,26,27)/t23-/m1/s1
InChIKeyBQWMHBWBEWWNOR-HSZRJFAPSA-N
XLogP4.32
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic 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 (2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid (CID 57393744) is (2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is BQWMHBWBEWWNOR-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-17(2)23(24(26)27)25-31(28,29)22-14-10-20(11-15-22)19-8-12-21(13-9-19)30-16-18-6-4-3-5-7-18/h3-15,17,23,25H,16H2,1-2H3,(H,26,27)/t23-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 439.53 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-(4-phenylmethoxyphenyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57393744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).