methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate

C14H22N2O6S2 — CID 154714370

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(Cc1ccc(S(N)(=O)=O)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O6S2/c1-9(12(17)21-5)16(13(18)22-14(2,3)4)8-10-6-7-11(23-10)24(15,19)20/h6-7,9H,8H2,1-5H3,(H2,15,19,20)/t9-/m1/s1
InChIKeyORYVTLOBDKUFOH-SECBINFHSA-N
MW378.47 g/mol
LogP1.69
Rot. Bonds5

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate (PubChem CID 154714370) has the molecular formula C14H22N2O6S2 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate
PubChem CID154714370
Molecular FormulaC14H22N2O6S2
Molecular Weight378.47 g/mol
Exact Mass378.09
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)N(Cc1ccc(S(N)(=O)=O)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O6S2/c1-9(12(17)21-5)16(13(18)22-14(2,3)4)8-10-6-7-11(23-10)24(15,19)20/h6-7,9H,8H2,1-5H3,(H2,15,19,20)/t9-/m1/s1
InChIKeyORYVTLOBDKUFOH-SECBINFHSA-N
XLogP1.69
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate (CID 154714370) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate is COC(=O)[C@@H](C)N(Cc1ccc(S(N)(=O)=O)s1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate?
The InChIKey is ORYVTLOBDKUFOH-SECBINFHSA-N. The full InChI is InChI=1S/C14H22N2O6S2/c1-9(12(17)21-5)16(13(18)22-14(2,3)4)8-10-6-7-11(23-10)24(15,19)20/h6-7,9H,8H2,1-5H3,(H2,15,19,20)/t9-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate has a molecular weight of 378.47 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(5-sulfamoylthiophen-2-yl)methyl]amino]propanoate is sourced from PubChem (CID 154714370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).