[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C24H21NO5 — CID 7551442

IUPAC[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)oc2ccccc12
InChIInChI=1S/C24H21NO5/c1-15(23(26)25-18-12-11-16-7-3-4-8-17(16)13-18)29-24(27)22-20(14-28-2)19-9-5-6-10-21(19)30-22/h3-13,15H,14H2,1-2H3,(H,25,26)/t15-/m0/s1
InChIKeyXRXNWNPHNDFNEB-HNNXBMFYSA-N
MW403.43 g/mol
LogP4.92
Rot. Bonds6

About [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7551442) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7551442
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)oc2ccccc12
InChIInChI=1S/C24H21NO5/c1-15(23(26)25-18-12-11-16-7-3-4-8-17(16)13-18)29-24(27)22-20(14-28-2)19-9-5-6-10-21(19)30-22/h3-13,15H,14H2,1-2H3,(H,25,26)/t15-/m0/s1
InChIKeyXRXNWNPHNDFNEB-HNNXBMFYSA-N
XLogP4.92
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551445
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955145
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955001
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 42971745
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955034
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18091742
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7903996
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955060
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551286
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955163
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 42972427
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7968524

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 7551442) is [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc3ccccc3c2)oc2ccccc12.
What is the InChIKey of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is XRXNWNPHNDFNEB-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-15(23(26)25-18-12-11-16-7-3-4-8-17(16)13-18)29-24(27)22-20(14-28-2)19-9-5-6-10-21(19)30-22/h3-13,15H,14H2,1-2H3,(H,25,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7551442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).