methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate

C24H23N3O5S — CID 102027683

IUPACmethyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate
SMILESCOC(=O)[C@@H](NCc1ccccc1)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccco1
InChIInChI=1S/C24H23N3O5S/c1-31-24(28)23(26-16-17-8-3-2-4-9-17)22(19-12-7-15-32-19)27-33(29,30)20-13-5-10-18-11-6-14-25-21(18)20/h2-15,22-23,26-27H,16H2,1H3/t22-,23-/m0/s1
InChIKeyBAIZVIWXTULAQI-GOTSBHOMSA-N
MW465.53 g/mol
LogP3.18
Rot. Bonds9

About methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate

methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate (PubChem CID 102027683) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate
PubChem CID102027683
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Namemethyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate
SMILESCOC(=O)[C@@H](NCc1ccccc1)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccco1
InChIInChI=1S/C24H23N3O5S/c1-31-24(28)23(26-16-17-8-3-2-4-9-17)22(19-12-7-15-32-19)27-33(29,30)20-13-5-10-18-11-6-14-25-21(18)20/h2-15,22-23,26-27H,16H2,1H3/t22-,23-/m0/s1
InChIKeyBAIZVIWXTULAQI-GOTSBHOMSA-N
XLogP3.18
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate?
The IUPAC name of methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate (CID 102027683) is methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate?
The canonical SMILES for methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate is COC(=O)[C@@H](NCc1ccccc1)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccco1.
What is the InChIKey of methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate?
The InChIKey is BAIZVIWXTULAQI-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-31-24(28)23(26-16-17-8-3-2-4-9-17)22(19-12-7-15-32-19)27-33(29,30)20-13-5-10-18-11-6-14-25-21(18)20/h2-15,22-23,26-27H,16H2,1H3/t22-,23-/m0/s1.
What are the key properties of methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate?
methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate has a molecular weight of 465.53 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate is sourced from PubChem (CID 102027683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).