benzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate

C21H23NO4 — CID 134846190

IUPACbenzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate
SMILESCCC1=C(C(=O)OCc2ccccc2)O[C@H](N)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H23NO4/c1-3-17-18(15-9-11-16(24-2)12-10-15)20(22)26-19(17)21(23)25-13-14-7-5-4-6-8-14/h4-12,18,20H,3,13,22H2,1-2H3/t18-,20-/m0/s1
InChIKeyCDLWESZQDRWLDT-ICSRJNTNSA-N
MW353.42 g/mol
LogP3.50
Rot. Bonds6

About benzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate

benzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate (PubChem CID 134846190) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate
PubChem CID134846190
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namebenzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate
SMILESCCC1=C(C(=O)OCc2ccccc2)O[C@H](N)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H23NO4/c1-3-17-18(15-9-11-16(24-2)12-10-15)20(22)26-19(17)21(23)25-13-14-7-5-4-6-8-14/h4-12,18,20H,3,13,22H2,1-2H3/t18-,20-/m0/s1
InChIKeyCDLWESZQDRWLDT-ICSRJNTNSA-N
XLogP3.50
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate?
The IUPAC name of benzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate (CID 134846190) is benzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate?
The canonical SMILES for benzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate is CCC1=C(C(=O)OCc2ccccc2)O[C@H](N)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of benzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate?
The InChIKey is CDLWESZQDRWLDT-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-17-18(15-9-11-16(24-2)12-10-15)20(22)26-19(17)21(23)25-13-14-7-5-4-6-8-14/h4-12,18,20H,3,13,22H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate?
benzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-amino-4-ethyl-3-(4-methoxyphenyl)-2,3-dihydrofuran-5-carboxylate is sourced from PubChem (CID 134846190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).