ethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate

C18H19NO4 — CID 135054337

IUPACethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate
SMILESCCOC(=O)[C@H](CC(=O)c1ccc2ccccc2c1)NC(C)=O
InChIInChI=1S/C18H19NO4/c1-3-23-18(22)16(19-12(2)20)11-17(21)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16H,3,11H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyHHWBNCOYSOEFEY-INIZCTEOSA-N
MW313.35 g/mol
LogP2.48
Rot. Bonds6

About ethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate

ethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate (PubChem CID 135054337) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate
PubChem CID135054337
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Nameethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate
SMILESCCOC(=O)[C@H](CC(=O)c1ccc2ccccc2c1)NC(C)=O
InChIInChI=1S/C18H19NO4/c1-3-23-18(22)16(19-12(2)20)11-17(21)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16H,3,11H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyHHWBNCOYSOEFEY-INIZCTEOSA-N
XLogP2.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-(naphthalen-2-yl)-N-(2-oxotetrahydrofuran-3-yl)acetamide
CID 25014960
methyl (2R)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 41589796
2-(1-Naphthyl)-2-oxoethyl ({[(phenylacetyl)amino]acetyl}amino)acetate
CID 1739526
2-(7-Hydroxycarbamoyl-heptanoylamino)-3-naphthalen-2-yl-propionic acid methyl ester
CID 11014865
ethyl N-(5-oxo-5-phenylpentanoyl)phenylalaninate
CID 20969080
[2-Oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 24979552
(2S)-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-4-methyl-2-[(3-naphthalen-2-yl-3-oxopropanoyl)amino]pentanamide
CID 44332331
3-(4-Methyl-2-{4-methyl-2-[(naphthalene-2-carbonyl)-amino]-pentanoylamino}-pentanoylamino)-2-oxo-pentanoic acid ethyl ester
CID 90663213
[2-Oxo-2-(4-phenylphenyl)ethyl] 2-acetamidopropanoate
CID 4161848
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 25161634
2-(2-Naphthyl)-2-oxoethyl 2-(acetylamino)acetate
CID 2166141
2-(3,4-Dimethylphenyl)-2-oxoethyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2300324

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate?
The IUPAC name of ethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate (CID 135054337) is ethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate is CCOC(=O)[C@H](CC(=O)c1ccc2ccccc2c1)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate?
The InChIKey is HHWBNCOYSOEFEY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-23-18(22)16(19-12(2)20)11-17(21)15-9-8-13-6-4-5-7-14(13)10-15/h4-10,16H,3,11H2,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate?
ethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate has a molecular weight of 313.35 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate is sourced from PubChem (CID 135054337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).