methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate

C19H19N3O3S — CID 40634088

IUPACmethyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)CSc1nc(C)cc(C)c1C#N)c1ccccc1
InChIInChI=1S/C19H19N3O3S/c1-12-9-13(2)21-18(15(12)10-20)26-11-16(23)22-17(19(24)25-3)14-7-5-4-6-8-14/h4-9,17H,11H2,1-3H3,(H,22,23)/t17-/m1/s1
InChIKeyVKWLLMQQFQGNHU-QGZVFWFLSA-N
MW369.45 g/mol
LogP2.69
Rot. Bonds6

About methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate

methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate (PubChem CID 40634088) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate
PubChem CID40634088
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Namemethyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)CSc1nc(C)cc(C)c1C#N)c1ccccc1
InChIInChI=1S/C19H19N3O3S/c1-12-9-13(2)21-18(15(12)10-20)26-11-16(23)22-17(19(24)25-3)14-7-5-4-6-8-14/h4-9,17H,11H2,1-3H3,(H,22,23)/t17-/m1/s1
InChIKeyVKWLLMQQFQGNHU-QGZVFWFLSA-N
XLogP2.69
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 690403
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 40552208
N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]-4-methoxybenzamide
CID 41432856
methyl 4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 1117459
4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoic acid
CID 2393766
2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 4106841
2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 22330960
methyl 5-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 4133669
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 41432808
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 2673173
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 672473
methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate
CID 7306493

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate (CID 40634088) is methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate is COC(=O)[C@H](NC(=O)CSc1nc(C)cc(C)c1C#N)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate?
The InChIKey is VKWLLMQQFQGNHU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12-9-13(2)21-18(15(12)10-20)26-11-16(23)22-17(19(24)25-3)14-7-5-4-6-8-14/h4-9,17H,11H2,1-3H3,(H,22,23)/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate?
methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate has a molecular weight of 369.45 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 40634088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).