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

C26H25N3O4S — CID 102027679

IUPACmethyl (2S,3S)-2-(benzylamino)-3-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate
SMILESCOC(=O)[C@@H](NCc1ccccc1)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccccc1
InChIInChI=1S/C26H25N3O4S/c1-33-26(30)25(28-18-19-10-4-2-5-11-19)24(21-12-6-3-7-13-21)29-34(31,32)22-16-8-14-20-15-9-17-27-23(20)22/h2-17,24-25,28-29H,18H2,1H3/t24-,25-/m0/s1
InChIKeyWWZAVIZRTJTFBA-DQEYMECFSA-N
MW475.57 g/mol
LogP3.59
Rot. Bonds9

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

methyl (2S,3S)-2-(benzylamino)-3-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate (PubChem CID 102027679) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is methyl (2S,3S)-2-(benzylamino)-3-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(benzylamino)-3-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate
PubChem CID102027679
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Namemethyl (2S,3S)-2-(benzylamino)-3-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate
SMILESCOC(=O)[C@@H](NCc1ccccc1)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccccc1
InChIInChI=1S/C26H25N3O4S/c1-33-26(30)25(28-18-19-10-4-2-5-11-19)24(21-12-6-3-7-13-21)29-34(31,32)22-16-8-14-20-15-9-17-27-23(20)22/h2-17,24-25,28-29H,18H2,1H3/t24-,25-/m0/s1
InChIKeyWWZAVIZRTJTFBA-DQEYMECFSA-N
XLogP3.59
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,3R)-2-(benzylamino)-3-(furan-2-yl)-3-(quinolin-8-ylsulfonylamino)propanoate
CID 102027683
methyl (2S,3S)-2-(benzylamino)-3-(2-methylphenyl)-3-(quinolin-8-ylsulfonylamino)propanoate
CID 134941573
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-ethyl-N-(4-methoxyphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950537
N-methyl-N-(3-methylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950529
(2S)-2-(quinolin-8-ylsulfonylamino)butanediamide
CID 70062047
N-[(2S)-1-amino-4-methylpentan-2-yl]quinoline-8-sulfonamide
CID 97238593
N-[1-(3-methoxyphenyl)ethyl]quinoline-8-sulfonamide
CID 3716853
methyl 2-(naphthalen-1-ylsulfonylamino)-2-phenylacetate
CID 3820681
(2S,3R)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(quinolin-8-ylsulfonylamino)pentanamide
CID 93100762
N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950534

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(benzylamino)-3-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate?
The IUPAC name of methyl (2S,3S)-2-(benzylamino)-3-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate (CID 102027679) is methyl (2S,3S)-2-(benzylamino)-3-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate.
What is the SMILES notation for methyl (2S,3S)-2-(benzylamino)-3-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate?
The canonical SMILES for methyl (2S,3S)-2-(benzylamino)-3-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate is COC(=O)[C@@H](NCc1ccccc1)[C@@H](NS(=O)(=O)c1cccc2cccnc12)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-(benzylamino)-3-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate?
The InChIKey is WWZAVIZRTJTFBA-DQEYMECFSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-33-26(30)25(28-18-19-10-4-2-5-11-19)24(21-12-6-3-7-13-21)29-34(31,32)22-16-8-14-20-15-9-17-27-23(20)22/h2-17,24-25,28-29H,18H2,1H3/t24-,25-/m0/s1.
What are the key properties of methyl (2S,3S)-2-(benzylamino)-3-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate?
methyl (2S,3S)-2-(benzylamino)-3-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate has a molecular weight of 475.57 g/mol, XLogP of 3.59, 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-phenyl-3-(quinolin-8-ylsulfonylamino)propanoate is sourced from PubChem (CID 102027679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).