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

C27H27N3O4S — CID 134941573

IUPACmethyl (2S,3S)-2-(benzylamino)-3-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate
SMILESCOC(=O)[C@@H](NCc1ccccc1)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccccc1C
InChIInChI=1S/C27H27N3O4S/c1-19-10-6-7-15-22(19)25(26(27(31)34-2)29-18-20-11-4-3-5-12-20)30-35(32,33)23-16-8-13-21-14-9-17-28-24(21)23/h3-17,25-26,29-30H,18H2,1-2H3/t25-,26-/m0/s1
InChIKeyBQYPNUUAWQGWKU-UIOOFZCWSA-N
MW489.60 g/mol
LogP3.89
Rot. Bonds9

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

methyl (2S,3S)-2-(benzylamino)-3-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate (PubChem CID 134941573) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is methyl (2S,3S)-2-(benzylamino)-3-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(benzylamino)-3-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate
PubChem CID134941573
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Namemethyl (2S,3S)-2-(benzylamino)-3-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate
SMILESCOC(=O)[C@@H](NCc1ccccc1)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccccc1C
InChIInChI=1S/C27H27N3O4S/c1-19-10-6-7-15-22(19)25(26(27(31)34-2)29-18-20-11-4-3-5-12-20)30-35(32,33)23-16-8-13-21-14-9-17-28-24(21)23/h3-17,25-26,29-30H,18H2,1-2H3/t25-,26-/m0/s1
InChIKeyBQYPNUUAWQGWKU-UIOOFZCWSA-N
XLogP3.89
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,3S)-2-(benzylamino)-3-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate
CID 102027679
methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate
CID 102027683
methyl (2R)-2-phenyl-2-(quinolin-8-ylsulfonylamino)acetate
CID 74225728
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide
CID 92708584
N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950534
N-methyl-N-(3-methylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950529
N-ethyl-N-(4-methoxyphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950537
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid
CID 24861288
N-[(2S)-1-amino-4-methylpentan-2-yl]quinoline-8-sulfonamide
CID 97238593
(2S)-2-(quinolin-8-ylsulfonylamino)butanediamide
CID 70062047
N-(2-ethoxyphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide
CID 20950551
methyl 3-[[(2-methylbenzoyl)amino]methyl]-5-(quinolin-8-ylsulfonylamino)benzoate
CID 42472630

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(benzylamino)-3-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate?
The IUPAC name of methyl (2S,3S)-2-(benzylamino)-3-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate (CID 134941573) is methyl (2S,3S)-2-(benzylamino)-3-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl (2S,3S)-2-(benzylamino)-3-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate?
The canonical SMILES for methyl (2S,3S)-2-(benzylamino)-3-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate is COC(=O)[C@@H](NCc1ccccc1)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccccc1C.
What is the InChIKey of methyl (2S,3S)-2-(benzylamino)-3-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate?
The InChIKey is BQYPNUUAWQGWKU-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-19-10-6-7-15-22(19)25(26(27(31)34-2)29-18-20-11-4-3-5-12-20)30-35(32,33)23-16-8-13-21-14-9-17-28-24(21)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-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate?
methyl (2S,3S)-2-(benzylamino)-3-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate has a molecular weight of 489.60 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(benzylamino)-3-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate is sourced from PubChem (CID 134941573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).