methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate

C20H18N2O3S — CID 7306493

IUPACmethyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)CSc1ccc2ccccc2n1)c1ccccc1
InChIInChI=1S/C20H18N2O3S/c1-25-20(24)19(15-8-3-2-4-9-15)22-17(23)13-26-18-12-11-14-7-5-6-10-16(14)21-18/h2-12,19H,13H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyKKYWDYPXBVHDOW-IBGZPJMESA-N
MW366.44 g/mol
LogP3.36
Rot. Bonds6

About methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate

methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate (PubChem CID 7306493) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate
PubChem CID7306493
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Namemethyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)CSc1ccc2ccccc2n1)c1ccccc1
InChIInChI=1S/C20H18N2O3S/c1-25-20(24)19(15-8-3-2-4-9-15)22-17(23)13-26-18-12-11-14-7-5-6-10-16(14)21-18/h2-12,19H,13H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyKKYWDYPXBVHDOW-IBGZPJMESA-N
XLogP3.36
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

SB 218795
CID 6604858
Methyl N-(quinoline-2-carbonyl)-L-phenylalaninate
CID 9439964
N-cyclohexyl-2-(3-methylquinolin-2-yl)sulfanylacetamide
CID 860326
Phenyl-[(2-phenyl-quinoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 4529080
N-[(S)-alpha-(Methoxycarbonyl)benzyl]-2-phenylquinoline-4-carboxamide
CID 6604014
Phenyl-[(2-thiazol-2-yl-quinoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10135793
Phenyl-[(2-thiophen-2-yl-quinoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10179239
[(2-Cyclohexyl-quinoline-4-carbonyl)-amino]-phenyl-acetic acid methyl ester
CID 10272462
[(2-Phenyl-quinoline-4-carbonyl)-amino]-thiophen-2-yl-acetic acid methyl ester
CID 10716102
Phenyl-[(2-thiophen-3-yl-quinoline-4-carbonyl)-amino]-acetic acid methyl ester
CID 10763631
N-cyclohexyl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 864393
2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 4134928

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate?
The IUPAC name of methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate (CID 7306493) is methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate.
What is the SMILES notation for methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate?
The canonical SMILES for methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate is COC(=O)[C@@H](NC(=O)CSc1ccc2ccccc2n1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate?
The InChIKey is KKYWDYPXBVHDOW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-25-20(24)19(15-8-3-2-4-9-15)22-17(23)13-26-18-12-11-14-7-5-6-10-16(14)21-18/h2-12,19H,13H2,1H3,(H,22,23)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate?
methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate has a molecular weight of 366.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate is sourced from PubChem (CID 7306493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).