benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C23H23NO4S — CID 11144024

IUPACbenzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H23NO4S/c1-18-12-14-21(15-13-18)29(26,27)24-22(16-19-8-4-2-5-9-19)23(25)28-17-20-10-6-3-7-11-20/h2-15,22,24H,16-17H2,1H3/t22-/m0/s1
InChIKeyWOUCMRFJGOCFJZ-QFIPXVFZSA-N
MW409.51 g/mol
LogP3.63
Rot. Bonds8

About benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 11144024) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID11144024
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Namebenzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H23NO4S/c1-18-12-14-21(15-13-18)29(26,27)24-22(16-19-8-4-2-5-9-19)23(25)28-17-20-10-6-3-7-11-20/h2-15,22,24H,16-17H2,1H3/t22-/m0/s1
InChIKeyWOUCMRFJGOCFJZ-QFIPXVFZSA-N
XLogP3.63
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-P-Tosylglycine benzyl ester
CID 273360
L-Aspartic acid, 1,4-bis(phenylmethyl) ester, 4-methylbenzenesulfonate (1:1)
CID 2808531
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 71460171
O-benzyl-L-valine toluene-p-sulphonate
CID 11567066
Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
2-oxo-1,2-diphenylethyl N-[(4-methylphenyl)sulfonyl]glycinate
CID 2934405
Ethyl 4-[(4-methylcyclohexyl)sulfamoyl]benzoate
CID 4800529
6-(Phenylmethoxycarbonylamino)-2-[(4-phenylphenyl)sulfonylamino]hexanoic acid
CID 168268912
Methyl 2-(4-methylphenylsulfonamido)-2-phenylacetate
CID 2765029
Benzyl 1-aminocyclopentanecarboxylate 4-methylbenzenesulfonate
CID 254983
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10906013

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 11144024) is benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is WOUCMRFJGOCFJZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-18-12-14-21(15-13-18)29(26,27)24-22(16-19-8-4-2-5-9-19)23(25)28-17-20-10-6-3-7-11-20/h2-15,22,24H,16-17H2,1H3/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 409.51 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 11144024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).