[2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate

C18H19NO5 — CID 89150272

IUPAC[2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
SMILESCOc1cc(C(=O)OC(C(N)=O)[C@]2(C)CO2)c2cccc(C)c2c1
InChIInChI=1S/C18H19NO5/c1-10-5-4-6-12-13(10)7-11(22-3)8-14(12)17(21)24-15(16(19)20)18(2)9-23-18/h4-8,15H,9H2,1-3H3,(H2,19,20)/t15?,18-/m0/s1
InChIKeyKDYGKLQSWCCUFT-PKHIMPSTSA-N
MW329.35 g/mol
LogP1.96
Rot. Bonds5

About [2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate

[2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate (PubChem CID 89150272) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is [2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
PubChem CID89150272
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name[2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
SMILESCOc1cc(C(=O)OC(C(N)=O)[C@]2(C)CO2)c2cccc(C)c2c1
InChIInChI=1S/C18H19NO5/c1-10-5-4-6-12-13(10)7-11(22-3)8-14(12)17(21)24-15(16(19)20)18(2)9-23-18/h4-8,15H,9H2,1-3H3,(H2,19,20)/t15?,18-/m0/s1
InChIKeyKDYGKLQSWCCUFT-PKHIMPSTSA-N
XLogP1.96
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 101441701
[(1S)-2-[[(1E)-2-ethoxy-1-[(5R)-5-(hydroxymethyl)pyrrolidin-2-ylidene]-2-oxoethyl]amino]-1-(2-methyloxiran-2-yl)-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 101080724
(2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid
CID 101352654
[(1S)-2-amino-1-(2-methyloxiran-2-yl)-2-oxoethyl] 4-fluoronaphthalene-1-carboxylate
CID 122191729
[(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 23628810
[(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 23628897
[(1S)-2-[[(1E)-1-[(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-ylidene]-2-ethoxy-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 11735311
3-methoxy-5-methylnaphthalene-1-carbonyl chloride
CID 11075375
benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate
CID 134971102
[(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid
CID 87821255
3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid
CID 101364670
(1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate
CID 2906526

Frequently Asked Questions

What is the IUPAC name of [2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
The IUPAC name of [2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate (CID 89150272) is [2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate.
What is the SMILES notation for [2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
The canonical SMILES for [2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate is COc1cc(C(=O)OC(C(N)=O)[C@]2(C)CO2)c2cccc(C)c2c1.
What is the InChIKey of [2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
The InChIKey is KDYGKLQSWCCUFT-PKHIMPSTSA-N. The full InChI is InChI=1S/C18H19NO5/c1-10-5-4-6-12-13(10)7-11(22-3)8-14(12)17(21)24-15(16(19)20)18(2)9-23-18/h4-8,15H,9H2,1-3H3,(H2,19,20)/t15?,18-/m0/s1.
What are the key properties of [2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
[2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate is sourced from PubChem (CID 89150272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).