methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate

C18H20N2O5S — CID 40521531

IUPACmethyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C18H20N2O5S/c1-13(21)19-15-8-10-16(11-9-15)26(23,24)20-17(18(22)25-2)12-14-6-4-3-5-7-14/h3-11,17,20H,12H2,1-2H3,(H,19,21)/t17-/m1/s1
InChIKeyUKJFRFBUMDCFPG-QGZVFWFLSA-N
MW376.43 g/mol
LogP1.71
Rot. Bonds7

About methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate

methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 40521531) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID40521531
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namemethyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C18H20N2O5S/c1-13(21)19-15-8-10-16(11-9-15)26(23,24)20-17(18(22)25-2)12-14-6-4-3-5-7-14/h3-11,17,20H,12H2,1-2H3,(H,19,21)/t17-/m1/s1
InChIKeyUKJFRFBUMDCFPG-QGZVFWFLSA-N
XLogP1.71
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
methyl 3-phenyl-2-[(4-propan-2-yloxyphenyl)sulfonylamino]propanoate
CID 110504250
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
(2R)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 2185120
(2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate
CID 2185117
N-(4-ethoxyphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891489
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate (CID 40521531) is methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is UKJFRFBUMDCFPG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-13(21)19-15-8-10-16(11-9-15)26(23,24)20-17(18(22)25-2)12-14-6-4-3-5-7-14/h3-11,17,20H,12H2,1-2H3,(H,19,21)/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate?
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 376.43 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 40521531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).