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

C17H17NO4 — CID 134943920

IUPACmethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)c1ccc2ccccc2c1)NC(C)=O
InChIInChI=1S/C17H17NO4/c1-11(19)18-15(17(21)22-2)10-16(20)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15H,10H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeySAIZJPSILOWJGF-HNNXBMFYSA-N
MW299.33 g/mol
LogP2.09
Rot. Bonds5

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

methyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate (PubChem CID 134943920) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate
PubChem CID134943920
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)c1ccc2ccccc2c1)NC(C)=O
InChIInChI=1S/C17H17NO4/c1-11(19)18-15(17(21)22-2)10-16(20)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15H,10H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeySAIZJPSILOWJGF-HNNXBMFYSA-N
XLogP2.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 41589796
(R)-2-(2-naphthamido)-3-m-tolylpropanoic acid
CID 46884012
methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-1-(2-naphthalen-2-yl-2-oxoethyl)piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoate
CID 10395008
2-(7-Hydroxycarbamoyl-heptanoylamino)-3-naphthalen-1-yl-propionic acid methyl ester
CID 10476108
2-(7-Hydroxycarbamoyl-heptanoylamino)-3-naphthalen-2-yl-propionic acid methyl ester
CID 11014865
2-[(2-Naphthalen-2-ylacetyl)amino]octanoic acid
CID 44601510
(R)-2-(2-naphthamido)-3-p-tolylpropanoic acid
CID 46884149
2-(2-Naphthyl)-2-oxoethyl 2-(acetylamino)acetate
CID 2166141
2-(3,4-Dimethylphenyl)-2-oxoethyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2300324
Phenyl-[(3-phenyl-naphthalene-1-carbonyl)-amino]-acetic acid methyl ester
CID 10430798
(E)-6-Naphthalen-2-yl-4-oxohex-5-enoic acid glycinamide ethyl ester
CID 52941604
(2S)-3-methyl-2-[(2-naphthalen-2-yl-2-oxoacetyl)amino]butanoic acid
CID 127025416

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate (CID 134943920) is methyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate is COC(=O)[C@H](CC(=O)c1ccc2ccccc2c1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate?
The InChIKey is SAIZJPSILOWJGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11(19)18-15(17(21)22-2)10-16(20)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,15H,10H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate?
methyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate has a molecular weight of 299.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-4-naphthalen-2-yl-4-oxobutanoate is sourced from PubChem (CID 134943920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).