methyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate

C27H27N3O5S — CID 102027681

IUPACmethyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate
SMILESCOC(=O)[C@@H](NCc1ccccc1)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccc(OC)cc1
InChIInChI=1S/C27H27N3O5S/c1-34-22-15-13-21(14-16-22)25(26(27(31)35-2)29-18-19-8-4-3-5-9-19)30-36(32,33)23-12-6-10-20-11-7-17-28-24(20)23/h3-17,25-26,29-30H,18H2,1-2H3/t25-,26-/m0/s1
InChIKeyMOVBAZCSOQKOGK-UIOOFZCWSA-N
MW505.60 g/mol
LogP3.59
Rot. Bonds10

About methyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate

methyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate (PubChem CID 102027681) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is methyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate
PubChem CID102027681
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Namemethyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate
SMILESCOC(=O)[C@@H](NCc1ccccc1)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccc(OC)cc1
InChIInChI=1S/C27H27N3O5S/c1-34-22-15-13-21(14-16-22)25(26(27(31)35-2)29-18-19-8-4-3-5-9-19)30-36(32,33)23-12-6-10-20-11-7-17-28-24(20)23/h3-17,25-26,29-30H,18H2,1-2H3/t25-,26-/m0/s1
InChIKeyMOVBAZCSOQKOGK-UIOOFZCWSA-N
XLogP3.59
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate?
The IUPAC name of methyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate (CID 102027681) is methyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate?
The canonical SMILES for methyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate is COC(=O)[C@@H](NCc1ccccc1)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate?
The InChIKey is MOVBAZCSOQKOGK-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-34-22-15-13-21(14-16-22)25(26(27(31)35-2)29-18-19-8-4-3-5-9-19)30-36(32,33)23-12-6-10-20-11-7-17-28-24(20)23/h3-17,25-26,29-30H,18H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of methyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate?
methyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate has a molecular weight of 505.60 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(benzylamino)-3-(4-methoxyphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate is sourced from PubChem (CID 102027681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).