tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C20H25NO4S — CID 11025192

IUPACtert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H25NO4S/c1-15-10-12-17(13-11-15)26(23,24)21-18(16-8-6-5-7-9-16)14-19(22)25-20(2,3)4/h5-13,18,21H,14H2,1-4H3/t18-/m0/s1
InChIKeyWHGNUUZOMAVZDE-SFHVURJKSA-N
MW375.49 g/mol
LogP3.75
Rot. Bonds6

About tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 11025192) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID11025192
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Nametert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H25NO4S/c1-15-10-12-17(13-11-15)26(23,24)21-18(16-8-6-5-7-9-16)14-19(22)25-20(2,3)4/h5-13,18,21H,14H2,1-4H3/t18-/m0/s1
InChIKeyWHGNUUZOMAVZDE-SFHVURJKSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 134499747
N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 101424945
[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate
CID 122211844
methyl 7-[(4-methylphenyl)sulfonylamino]-7-phenylheptanoate
CID 139616765
methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
ethyl (2R)-4,4-dimethyl-2-[(2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl]pentanoate
CID 102462808
S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate
CID 16731789
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 11025192) is tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)OC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is WHGNUUZOMAVZDE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-15-10-12-17(13-11-15)26(23,24)21-18(16-8-6-5-7-9-16)14-19(22)25-20(2,3)4/h5-13,18,21H,14H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 375.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 11025192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).