[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

C20H22N2O4 — CID 2651216

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)N[C@](C)(C#N)C(C)C
InChIInChI=1S/C20H22N2O4/c1-13(2)20(3,12-21)22-18(23)11-26-19(24)16-9-14-7-5-6-8-15(14)10-17(16)25-4/h5-10,13H,11H2,1-4H3,(H,22,23)/t20-/m1/s1
InChIKeyUUSKOOGFMVOEIS-HXUWFJFHSA-N
MW354.41 g/mol
LogP3.06
Rot. Bonds6

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 2651216) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID2651216
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)N[C@](C)(C#N)C(C)C
InChIInChI=1S/C20H22N2O4/c1-13(2)20(3,12-21)22-18(23)11-26-19(24)16-9-14-7-5-6-8-15(14)10-17(16)25-4/h5-10,13H,11H2,1-4H3,(H,22,23)/t20-/m1/s1
InChIKeyUUSKOOGFMVOEIS-HXUWFJFHSA-N
XLogP3.06
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate with MolForge

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Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2651247
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 2651017
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 7777394
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 8913145
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875986
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42902859
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658549
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2624842
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2624843
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2651143
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2651144
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567821

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (CID 2651216) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)OCC(=O)N[C@](C)(C#N)C(C)C.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is UUSKOOGFMVOEIS-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(2)20(3,12-21)22-18(23)11-26-19(24)16-9-14-7-5-6-8-15(14)10-17(16)25-4/h5-10,13H,11H2,1-4H3,(H,22,23)/t20-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 2651216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).