tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C27H31NO5S2 — CID 11203071

IUPACtert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)[C@@H](C(=O)OC(C)(C)C)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C27H31NO5S2/c1-19-11-15-22(16-12-19)34(30)25(26(29)33-27(3,4)5)24(21-9-7-6-8-10-21)28-35(31,32)23-17-13-20(2)14-18-23/h6-18,24-25,28H,1-5H3/t24-,25-,34?/m1/s1
InChIKeyGVZCCQSJKNMKQT-MWSFWKFPSA-N
MW513.68 g/mol
LogP4.84
Rot. Bonds8

About tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 11203071) has the molecular formula C27H31NO5S2 and a molecular weight of 513.68 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID11203071
Molecular FormulaC27H31NO5S2
Molecular Weight513.68 g/mol
Exact Mass513.16
IUPAC Nametert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)[C@@H](C(=O)OC(C)(C)C)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C27H31NO5S2/c1-19-11-15-22(16-12-19)34(30)25(26(29)33-27(3,4)5)24(21-9-7-6-8-10-21)28-35(31,32)23-17-13-20(2)14-18-23/h6-18,24-25,28H,1-5H3/t24-,25-,34?/m1/s1
InChIKeyGVZCCQSJKNMKQT-MWSFWKFPSA-N
XLogP4.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate with MolForge

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Related Compounds

tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate
CID 11132146
methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11812387
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
(2R,3R)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 102085269
2-hydroxy-N,N-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 11013907
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 11203071) is tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is Cc1ccc(S(=O)[C@@H](C(=O)OC(C)(C)C)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is GVZCCQSJKNMKQT-MWSFWKFPSA-N. The full InChI is InChI=1S/C27H31NO5S2/c1-19-11-15-22(16-12-19)34(30)25(26(29)33-27(3,4)5)24(21-9-7-6-8-10-21)28-35(31,32)23-17-13-20(2)14-18-23/h6-18,24-25,28H,1-5H3/t24-,25-,34?/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 513.68 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-(4-methylphenyl)sulfinyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 11203071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).