methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate

C20H25NO4S — CID 3837922

IUPACmethyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H25NO4S/c1-20(2,3)16-10-12-17(13-11-16)26(23,24)21-18(19(22)25-4)14-15-8-6-5-7-9-15/h5-13,18,21H,14H2,1-4H3
InChIKeyJEGCMAJHGHCLAR-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.05
Rot. Bonds6

About methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate

methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 3837922) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID3837922
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H25NO4S/c1-20(2,3)16-10-12-17(13-11-16)26(23,24)21-18(19(22)25-4)14-15-8-6-5-7-9-15/h5-13,18,21H,14H2,1-4H3
InChIKeyJEGCMAJHGHCLAR-UHFFFAOYSA-N
XLogP3.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate 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

(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531
2-[(4-tert-butylphenyl)sulfonylamino]-N-(cyanomethyl)-3-phenylpropanamide
CID 87927710
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
methyl 3-phenyl-2-[(4-propan-2-yloxyphenyl)sulfonylamino]propanoate
CID 110504250
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
methyl 2-[(3-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3854350
methyl (2S)-2-[[(2R)-2-(benzenesulfonamido)-3-hydroxy-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 10972119
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3673321
methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate
CID 101343894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate (CID 3837922) is methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is JEGCMAJHGHCLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-20(2,3)16-10-12-17(13-11-16)26(23,24)21-18(19(22)25-4)14-15-8-6-5-7-9-15/h5-13,18,21H,14H2,1-4H3.
What are the key properties of methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate?
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 375.49 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 3837922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).