benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene

C30H38NO4P — CID 91147890

IUPACbenzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccccc1.CP(C)(C)=O.O=C(N[C@@H](Cc1ccccc1)[C@H]1CO1)OCc1ccccc1
InChIInChI=1S/C18H19NO3.C9H10.C3H9OP/c20-18(22-12-15-9-5-2-6-10-15)19-16(17-13-21-17)11-14-7-3-1-4-8-14;1-2-6-9-7-4-3-5-8-9;1-5(2,3)4/h1-10,16-17H,11-13H2,(H,19,20);2-8H,1H3;1-3H3/b;6-2+;/t16-,17+;;/m0../s1
InChIKeyJTGFRHUSRMYIEM-ODGKETICSA-N
MW507.61 g/mol
LogP6.88
Rot. Bonds7

About benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene

benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene (PubChem CID 91147890) has the molecular formula C30H38NO4P and a molecular weight of 507.61 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene
PubChem CID91147890
Molecular FormulaC30H38NO4P
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC Namebenzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccccc1.CP(C)(C)=O.O=C(N[C@@H](Cc1ccccc1)[C@H]1CO1)OCc1ccccc1
InChIInChI=1S/C18H19NO3.C9H10.C3H9OP/c20-18(22-12-15-9-5-2-6-10-15)19-16(17-13-21-17)11-14-7-3-1-4-8-14;1-2-6-9-7-4-3-5-8-9;1-5(2,3)4/h1-10,16-17H,11-13H2,(H,19,20);2-8H,1H3;1-3H3/b;6-2+;/t16-,17+;;/m0../s1
InChIKeyJTGFRHUSRMYIEM-ODGKETICSA-N
XLogP6.88
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
benzyl N-[(1S)-5-hydroxy-1-[(2S)-oxiran-2-yl]pentyl]carbamate
CID 102391896
benzyl N-[2-phenyl-1-[3-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate
CID 18759082
benzyl N-[(1S)-1-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate
CID 22885970
3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane
CID 159011761
benzyl N-[(1S)-2-hydroxy-1-(oxolan-2-yl)ethyl]carbamate
CID 169233060
2-amino-3-(4-sulfanylphenyl)propanoic acid;benzyl N-[2-(4-methylphenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate;ethane;methyl 2-amino-3-(4-methylphenyl)propanoate;methyl 2-amino-3-(4-sulfanylphenyl)propanoate;bis(methyl 3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate);methyl 2-(phenylmethoxycarbonylamino)-3-(4-sulfanylphenyl)propanoate;3-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159383313
benzyl N-[(1S)-1-[(2S,4R)-4-(cyanomethyl)-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 11111643
(3R)-3-(oxolan-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104941294
tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 53398478

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene?
The IUPAC name of benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene (CID 91147890) is benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene.
What is the SMILES notation for benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene?
The canonical SMILES for benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene is C/C=C/c1ccccc1.CP(C)(C)=O.O=C(N[C@@H](Cc1ccccc1)[C@H]1CO1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene?
The InChIKey is JTGFRHUSRMYIEM-ODGKETICSA-N. The full InChI is InChI=1S/C18H19NO3.C9H10.C3H9OP/c20-18(22-12-15-9-5-2-6-10-15)19-16(17-13-21-17)11-14-7-3-1-4-8-14;1-2-6-9-7-4-3-5-8-9;1-5(2,3)4/h1-10,16-17H,11-13H2,(H,19,20);2-8H,1H3;1-3H3/b;6-2+;/t16-,17+;;/m0../s1.
What are the key properties of benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene?
benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene has a molecular weight of 507.61 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 91147890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).