3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid

C22H29NO4S — CID 45271238

IUPAC3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29NO4S/c1-22(2,3)20-11-8-18(9-12-20)15-23(28(4,26)27)16-19-7-5-6-17(14-19)10-13-21(24)25/h5-9,11-12,14H,10,13,15-16H2,1-4H3,(H,24,25)
InChIKeyQQZAPBSSIZZJJM-UHFFFAOYSA-N
MW403.54 g/mol
LogP3.96
Rot. Bonds8

About 3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid

3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid (PubChem CID 45271238) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid
PubChem CID45271238
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29NO4S/c1-22(2,3)20-11-8-18(9-12-20)15-23(28(4,26)27)16-19-7-5-6-17(14-19)10-13-21(24)25/h5-9,11-12,14H,10,13,15-16H2,1-4H3,(H,24,25)
InChIKeyQQZAPBSSIZZJJM-UHFFFAOYSA-N
XLogP3.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic 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

3-(3-((N-(4-tert-butylbenzyl)phenylsulfonamido)methyl)phenyl)propanoic acid
CID 18376258
7-(N-(4-butylbenzyl)methylsulfonamido)heptanoic acid
CID 9820676
7-(N-(4-tert-butylbenzyl)methylsulfonamido)heptanoic acid
CID 16048029
2-(4-(2-(N-(4-butylbenzyl)methylsulfonamido)ethyl)phenyl)acetic acid
CID 22246765
7-[(4-Hexanoyl-benzyl)-methanesulfonyl-amino]-heptanoic Acid
CID 22246956
7-(N-(biphenyl-4-ylmethyl)methylsulfonamido)heptanoic acid
CID 22246983
3-(3-((N-(4-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
CID 45271237
3-[(Benzylsulfonyl)amino]-3-(4-tert-butylphenyl)propanoic acid
CID 4921235
methyl (2S)-2-[(4-methylphenyl)methyl-methylsulfonylamino]-3-phenylpropanoate
CID 53315626
(2S,6S)-6-(4-methylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155511686
(2S,6S)-6-(4-tert-butylphenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155513924
(2S,6S)-2,6-bis(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155515659

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid (CID 45271238) is 3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid is CC(C)(C)c1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid?
The InChIKey is QQZAPBSSIZZJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-22(2,3)20-11-8-18(9-12-20)15-23(28(4,26)27)16-19-7-5-6-17(14-19)10-13-21(24)25/h5-9,11-12,14H,10,13,15-16H2,1-4H3,(H,24,25).
What are the key properties of 3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid?
3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid has a molecular weight of 403.54 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4-tert-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 45271238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).