methyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate

C18H19NO3 — CID 152533167

IUPACmethyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@@]1(N)OC1C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-21-17(20)18(19)16(22-18)15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11,15-16H,12,19H2,1H3/t15?,16?,18-/m0/s1
InChIKeyYJYHKLVKQUWKHS-HTWSVDAQSA-N
MW297.35 g/mol
LogP2.24
Rot. Bonds5

About methyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate

methyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate (PubChem CID 152533167) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate
PubChem CID152533167
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namemethyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@@]1(N)OC1C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-21-17(20)18(19)16(22-18)15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11,15-16H,12,19H2,1H3/t15?,16?,18-/m0/s1
InChIKeyYJYHKLVKQUWKHS-HTWSVDAQSA-N
XLogP2.24
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate
CID 139260373
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl N-(1,2-diphenylethyl)carbamate
CID 139785732
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
methyl 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate
CID 10587559
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate?
The IUPAC name of methyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate (CID 152533167) is methyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate?
The canonical SMILES for methyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate is COC(=O)[C@@]1(N)OC1C(Cc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate?
The InChIKey is YJYHKLVKQUWKHS-HTWSVDAQSA-N. The full InChI is InChI=1S/C18H19NO3/c1-21-17(20)18(19)16(22-18)15(14-10-6-3-7-11-14)12-13-8-4-2-5-9-13/h2-11,15-16H,12,19H2,1H3/t15?,16?,18-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate?
methyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(1,2-diphenylethyl)oxirane-2-carboxylate is sourced from PubChem (CID 152533167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).