3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane

C28H47N3O4 — CID 159011761

IUPAC3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane
SMILESC.C.CC(C)(C)OC(=O)NC(Cc1ccccc1)C1CO1.CNCC(O)C(N)Cc1ccccc1
InChIInChI=1S/C15H21NO3.C11H18N2O.2CH4/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11;1-13-8-11(14)10(12)7-9-5-3-2-4-6-9;;/h4-8,12-13H,9-10H2,1-3H3,(H,16,17);2-6,10-11,13-14H,7-8,12H2,1H3;2*1H4
InChIKeyJSORJPUWRIFTTP-UHFFFAOYSA-N
MW489.70 g/mol
LogP3.93
Rot. Bonds9

About 3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane

3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane (PubChem CID 159011761) has the molecular formula C28H47N3O4 and a molecular weight of 489.70 g/mol. Its IUPAC name is 3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane.

Molecular Properties

Compound Name3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane
PubChem CID159011761
Molecular FormulaC28H47N3O4
Molecular Weight489.70 g/mol
Exact Mass489.36
IUPAC Name3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane
SMILESC.C.CC(C)(C)OC(=O)NC(Cc1ccccc1)C1CO1.CNCC(O)C(N)Cc1ccccc1
InChIInChI=1S/C15H21NO3.C11H18N2O.2CH4/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11;1-13-8-11(14)10(12)7-9-5-3-2-4-6-9;;/h4-8,12-13H,9-10H2,1-3H3,(H,16,17);2-6,10-11,13-14H,7-8,12H2,1H3;2*1H4
InChIKeyJSORJPUWRIFTTP-UHFFFAOYSA-N
XLogP3.93
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.70
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 157457413
(2R,3S)-3-amino-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-ol;tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;methane;[3-(trifluoromethyl)phenyl]methanamine
CID 159683449
tert-butyl N-[2-(4-carbamoylphenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 53398478
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-pyridin-4-ylethyl]carbamate
CID 10587696
tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 91580444
tert-butyl N-[2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 18975740
tert-butyl N-[(1R)-1-(1,3-dioxolan-2-yl)-2-phenylethyl]carbamate
CID 170874039
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 89063581
tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate
CID 101251997
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane?
The IUPAC name of 3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane (CID 159011761) is 3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane.
What is the SMILES notation for 3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane?
The canonical SMILES for 3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane is C.C.CC(C)(C)OC(=O)NC(Cc1ccccc1)C1CO1.CNCC(O)C(N)Cc1ccccc1.
What is the InChIKey of 3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane?
The InChIKey is JSORJPUWRIFTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.C11H18N2O.2CH4/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11;1-13-8-11(14)10(12)7-9-5-3-2-4-6-9;;/h4-8,12-13H,9-10H2,1-3H3,(H,16,17);2-6,10-11,13-14H,7-8,12H2,1H3;2*1H4.
What are the key properties of 3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane?
3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane has a molecular weight of 489.70 g/mol, XLogP of 3.93, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(methylamino)-4-phenylbutan-2-ol;tert-butyl N-[1-(oxiran-2-yl)-2-phenylethyl]carbamate;methane is sourced from PubChem (CID 159011761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).