Synonyms: (+)-2-methyl-4-carboxyphenylglycine | LY 367385 | LY-367385
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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3
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Rotatable bonds
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3
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Topological polar surface area
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100.62
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Molecular weight
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209.07
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XLogP
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-1.72
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC(=O)c1ccc(c(c1)C)C(C(=O)O)N
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Isomeric SMILES
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OC(=O)c1ccc(c(c1)C)[C@@H](C(=O)O)N
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InChI
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InChI=1S/C10H11NO4/c1-5-4-6(9(12)13)2-3-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1
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InChI Key
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SGIKDIUCJAUSRD-QMMMGPOBSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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