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

C28H39NO4 — CID 135055835

IUPACethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CC(=O)c1ccc2ccccc2c1)C(=O)OCC
InChIInChI=1S/C28H39NO4/c1-3-5-6-7-8-9-10-11-12-17-27(31)29-25(28(32)33-4-2)21-26(30)24-19-18-22-15-13-14-16-23(22)20-24/h13-16,18-20,25H,3-12,17,21H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyRTUUNHKYDMXUFF-VWLOTQADSA-N
MW453.62 g/mol
LogP6.38
Rot. Bonds16

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

ethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate (PubChem CID 135055835) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is ethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate
PubChem CID135055835
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Nameethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CC(=O)c1ccc2ccccc2c1)C(=O)OCC
InChIInChI=1S/C28H39NO4/c1-3-5-6-7-8-9-10-11-12-17-27(31)29-25(28(32)33-4-2)21-26(30)24-19-18-22-15-13-14-16-23(22)20-24/h13-16,18-20,25H,3-12,17,21H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyRTUUNHKYDMXUFF-VWLOTQADSA-N
XLogP6.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-4-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 41589796
2-(1-Naphthyl)-2-oxoethyl ({[(phenylacetyl)amino]acetyl}amino)acetate
CID 1739526
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-2-yl-propionic acid methyl ester
CID 11014865
ethyl N-(5-oxo-5-phenylpentanoyl)phenylalaninate
CID 20969080
3-(4-Methyl-2-{4-methyl-2-[(naphthalene-2-carbonyl)-amino]-pentanoylamino}-pentanoylamino)-2-oxo-pentanoic acid ethyl ester
CID 90663213
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 25161634
H-Aib-1Nal-D-hPhe-OEt
CID 44377774
2-(2-Naphthyl)-2-oxoethyl 2-(acetylamino)acetate
CID 2166141
2-(3,4-Dimethylphenyl)-2-oxoethyl 4-(cyclohexylamino)-4-oxobutanoate
CID 2300324
2-(4-ethylphenyl)-2-oxoethyl N-[(4-methylcyclohexyl)carbonyl]valinate
CID 4307532
(E)-6-Naphthalen-2-yl-4-oxohex-5-enoic acid glycinamide ethyl ester
CID 52941604

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate?
The IUPAC name of ethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate (CID 135055835) is ethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate is CCCCCCCCCCCC(=O)N[C@@H](CC(=O)c1ccc2ccccc2c1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate?
The InChIKey is RTUUNHKYDMXUFF-VWLOTQADSA-N. The full InChI is InChI=1S/C28H39NO4/c1-3-5-6-7-8-9-10-11-12-17-27(31)29-25(28(32)33-4-2)21-26(30)24-19-18-22-15-13-14-16-23(22)20-24/h13-16,18-20,25H,3-12,17,21H2,1-2H3,(H,29,31)/t25-/m0/s1.
What are the key properties of ethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate?
ethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate has a molecular weight of 453.62 g/mol, XLogP of 6.38, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(dodecanoylamino)-4-naphthalen-2-yl-4-oxobutanoate is sourced from PubChem (CID 135055835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).