ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate

C27H29NO3 — CID 102325146

IUPACethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H](CN(C)Cc2ccccc2)c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C27H29NO3/c1-3-30-26(29)27(25(31-27)23-17-11-6-12-18-23)24(22-15-9-5-10-16-22)20-28(2)19-21-13-7-4-8-14-21/h4-18,24-25H,3,19-20H2,1-2H3/t24-,25-,27-/m0/s1
InChIKeyVXBYYQWIRRLCCK-KLJDGLGGSA-N
MW415.53 g/mol
LogP4.98
Rot. Bonds9

About ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate

ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate (PubChem CID 102325146) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate
PubChem CID102325146
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Nameethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate
SMILESCCOC(=O)[C@@]1([C@@H](CN(C)Cc2ccccc2)c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C27H29NO3/c1-3-30-26(29)27(25(31-27)23-17-11-6-12-18-23)24(22-15-9-5-10-16-22)20-28(2)19-21-13-7-4-8-14-21/h4-18,24-25H,3,19-20H2,1-2H3/t24-,25-,27-/m0/s1
InChIKeyVXBYYQWIRRLCCK-KLJDGLGGSA-N
XLogP4.98
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate (CID 102325146) is ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate is CCOC(=O)[C@@]1([C@@H](CN(C)Cc2ccccc2)c2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate?
The InChIKey is VXBYYQWIRRLCCK-KLJDGLGGSA-N. The full InChI is InChI=1S/C27H29NO3/c1-3-30-26(29)27(25(31-27)23-17-11-6-12-18-23)24(22-15-9-5-10-16-22)20-28(2)19-21-13-7-4-8-14-21/h4-18,24-25H,3,19-20H2,1-2H3/t24-,25-,27-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate?
ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate is sourced from PubChem (CID 102325146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).