methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C25H28N2O4S — CID 71614799

IUPACmethyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@](C)(NCc1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H28N2O4S/c1-19-14-16-22(17-15-19)32(29,30)27-23(21-12-8-5-9-13-21)25(2,24(28)31-3)26-18-20-10-6-4-7-11-20/h4-17,23,26-27H,18H2,1-3H3/t23-,25+/m0/s1
InChIKeyQUHAMIAWULDBLH-UKILVPOCSA-N
MW452.58 g/mol
LogP3.74
Rot. Bonds9

About methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 71614799) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID71614799
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Namemethyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@](C)(NCc1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C25H28N2O4S/c1-19-14-16-22(17-15-19)32(29,30)27-23(21-12-8-5-9-13-21)25(2,24(28)31-3)26-18-20-10-6-4-7-11-20/h4-17,23,26-27H,18H2,1-3H3/t23-,25+/m0/s1
InChIKeyQUHAMIAWULDBLH-UKILVPOCSA-N
XLogP3.74
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R,3S)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 71614605
ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 71615190
dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate
CID 138976216
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
ethyl 3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate
CID 78134123
ethyl (2R,3R)-3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate
CID 71615001
methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
N-[(1R,2S)-1-methoxy-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 57408242
N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 54762323

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 71614799) is methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is COC(=O)[C@](C)(NCc1ccccc1)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is QUHAMIAWULDBLH-UKILVPOCSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-19-14-16-22(17-15-19)32(29,30)27-23(21-12-8-5-9-13-21)25(2,24(28)31-3)26-18-20-10-6-4-7-11-20/h4-17,23,26-27H,18H2,1-3H3/t23-,25+/m0/s1.
What are the key properties of methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 452.58 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 71614799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).