methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate

C26H29NO5S — CID 71492990

IUPACmethyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOc1cc(Cc2ccccc2)ccc1C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C26H29NO5S/c1-4-32-25-17-21(16-20-8-6-5-7-9-20)12-13-22(25)18-24(26(28)31-3)27-33(29,30)23-14-10-19(2)11-15-23/h5-15,17,24,27H,4,16,18H2,1-3H3/t24-/m0/s1
InChIKeyKYZZVQCOXMQNIC-DEOSSOPVSA-N
MW467.59 g/mol
LogP4.05
Rot. Bonds10

About methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate

methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 71492990) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID71492990
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Namemethyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOc1cc(Cc2ccccc2)ccc1C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C26H29NO5S/c1-4-32-25-17-21(16-20-8-6-5-7-9-20)12-13-22(25)18-24(26(28)31-3)27-33(29,30)23-14-10-19(2)11-15-23/h5-15,17,24,27H,4,16,18H2,1-3H3/t24-/m0/s1
InChIKeyKYZZVQCOXMQNIC-DEOSSOPVSA-N
XLogP4.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(4-benzyl-2-ethoxyphenyl)-2-(methanesulfonamido)propanoic acid
CID 71492993
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
methyl (2R)-3-(1H-indol-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 177422930
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 122404349

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 71492990) is methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is CCOc1cc(Cc2ccccc2)ccc1C[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is KYZZVQCOXMQNIC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-4-32-25-17-21(16-20-8-6-5-7-9-20)12-13-22(25)18-24(26(28)31-3)27-33(29,30)23-14-10-19(2)11-15-23/h5-15,17,24,27H,4,16,18H2,1-3H3/t24-/m0/s1.
What are the key properties of methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 467.59 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-benzyl-2-ethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 71492990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).