3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid

C28H31NO6S — CID 68982188

IUPAC3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)cc1
InChIInChI=1S/C28H31NO6S/c1-18(2)26(28(31)32)29-36(33,34)25-15-11-22(12-16-25)21-7-5-20(6-8-21)17-35-24-13-9-23(10-14-24)27(30)19(3)4/h5-16,18-19,26,29H,17H2,1-4H3,(H,31,32)
InChIKeyJGTIIKHYSZFICL-UHFFFAOYSA-N
MW509.62 g/mol
LogP5.16
Rot. Bonds11

About 3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid

3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 68982188) has the molecular formula C28H31NO6S and a molecular weight of 509.62 g/mol. Its IUPAC name is 3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID68982188
Molecular FormulaC28H31NO6S
Molecular Weight509.62 g/mol
Exact Mass509.19
IUPAC Name3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)cc1
InChIInChI=1S/C28H31NO6S/c1-18(2)26(28(31)32)29-36(33,34)25-15-11-22(12-16-25)21-7-5-20(6-8-21)17-35-24-13-9-23(10-14-24)27(30)19(3)4/h5-16,18-19,26,29H,17H2,1-4H3,(H,31,32)
InChIKeyJGTIIKHYSZFICL-UHFFFAOYSA-N
XLogP5.16
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]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

Related Compounds

(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
2-[[4-[4-(aminomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 18914699
(2S)-2-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59150919
2-[[4-[4-(2-methoxyethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 136551844
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 58959628
(2R)-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 58959617
3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
CID 43169463
methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 141119805
2-[[4-[2-[(3,5-dimethoxyphenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 175248368
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid
CID 58959607

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid (CID 68982188) is 3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)C(=O)c1ccc(OCc2ccc(-c3ccc(S(=O)(=O)NC(C(=O)O)C(C)C)cc3)cc2)cc1.
What is the InChIKey of 3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is JGTIIKHYSZFICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6S/c1-18(2)26(28(31)32)29-36(33,34)25-15-11-22(12-16-25)21-7-5-20(6-8-21)17-35-24-13-9-23(10-14-24)27(30)19(3)4/h5-16,18-19,26,29H,17H2,1-4H3,(H,31,32).
What are the key properties of 3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid?
3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 509.62 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 68982188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).