methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

C52H55N3O14S — CID 159883769

IUPACmethyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(O)c1)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(OS(=O)(=O)N(C)C)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H30N2O8S.C25H25NO6/c1-29(2)38(32,33)37-25-17-22(14-15-24(25)35-18-20-10-6-4-7-11-20)16-23(26(30)34-3)28-27(31)36-19-21-12-8-5-9-13-21;1-30-24(28)21(26-25(29)32-17-19-10-6-3-7-11-19)14-20-12-13-23(22(27)15-20)31-16-18-8-4-2-5-9-18/h4-15,17,23H,16,18-19H2,1-3H3,(H,28,31);2-13,15,21,27H,14,16-17H2,1H3,(H,26,29)/t23-;21-/m00/s1
InChIKeyNTWGLOWACQYTDY-IECDAOIRSA-N
MW978.09 g/mol
LogP7.44
Rot. Bonds21

About methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 159883769) has the molecular formula C52H55N3O14S and a molecular weight of 978.09 g/mol. Its IUPAC name is methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID159883769
Molecular FormulaC52H55N3O14S
Molecular Weight978.09 g/mol
Exact Mass977.34
IUPAC Namemethyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(O)c1)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(OS(=O)(=O)N(C)C)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H30N2O8S.C25H25NO6/c1-29(2)38(32,33)37-25-17-22(14-15-24(25)35-18-20-10-6-4-7-11-20)16-23(26(30)34-3)28-27(31)36-19-21-12-8-5-9-13-21;1-30-24(28)21(26-25(29)32-17-19-10-6-3-7-11-19)14-20-12-13-23(22(27)15-20)31-16-18-8-4-2-5-9-18/h4-15,17,23H,16,18-19H2,1-3H3,(H,28,31);2-13,15,21,27H,14,16-17H2,1H3,(H,26,29)/t23-;21-/m00/s1
InChIKeyNTWGLOWACQYTDY-IECDAOIRSA-N
XLogP7.44
TPSA214.56 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.09
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 159883769) is methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(O)c1)NC(=O)OCc1ccccc1.COC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(OS(=O)(=O)N(C)C)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is NTWGLOWACQYTDY-IECDAOIRSA-N. The full InChI is InChI=1S/C27H30N2O8S.C25H25NO6/c1-29(2)38(32,33)37-25-17-22(14-15-24(25)35-18-20-10-6-4-7-11-20)16-23(26(30)34-3)28-27(31)36-19-21-12-8-5-9-13-21;1-30-24(28)21(26-25(29)32-17-19-10-6-3-7-11-19)14-20-12-13-23(22(27)15-20)31-16-18-8-4-2-5-9-18/h4-15,17,23H,16,18-19H2,1-3H3,(H,28,31);2-13,15,21,27H,14,16-17H2,1H3,(H,26,29)/t23-;21-/m00/s1.
What are the key properties of methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 978.09 g/mol, XLogP of 7.44, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-(dimethylsulfamoyloxy)-4-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate;methyl (2S)-3-(3-hydroxy-4-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 159883769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).