[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C21H21NO4 — CID 9492109

IUPAC[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N[C@@H](C)c2cccc3ccccc23)c(C)o1
InChIInChI=1S/C21H21NO4/c1-13-11-19(15(3)26-13)21(24)25-12-20(23)22-14(2)17-10-6-8-16-7-4-5-9-18(16)17/h4-11,14H,12H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyUJYDJPAJWKEFTK-AWEZNQCLSA-N
MW351.40 g/mol
LogP4.08
Rot. Bonds5

About [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 9492109) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID9492109
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N[C@@H](C)c2cccc3ccccc23)c(C)o1
InChIInChI=1S/C21H21NO4/c1-13-11-19(15(3)26-13)21(24)25-12-20(23)22-14(2)17-10-6-8-16-7-4-5-9-18(16)17/h4-11,14H,12H2,1-3H3,(H,22,23)/t14-/m0/s1
InChIKeyUJYDJPAJWKEFTK-AWEZNQCLSA-N
XLogP4.08
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7844560
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 46641426
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644678
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347902
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8577464
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841226
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8646332
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203454
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927626
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387168
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate
CID 55397519
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 55397665

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 9492109) is [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)N[C@@H](C)c2cccc3ccccc23)c(C)o1.
What is the InChIKey of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is UJYDJPAJWKEFTK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-11-19(15(3)26-13)21(24)25-12-20(23)22-14(2)17-10-6-8-16-7-4-5-9-18(16)17/h4-11,14H,12H2,1-3H3,(H,22,23)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 9492109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).