2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one

C12H15NO2 — CID 144572349

IUPAC2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
SMILESC[C@@]1(C(=O)C(N)Cc2ccccc2)CO1
InChIInChI=1S/C12H15NO2/c1-12(8-15-12)11(14)10(13)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3/t10?,12-/m0/s1
InChIKeyKWADEJYHBBQJTA-KFJBMODSSA-N
MW205.26 g/mol
LogP0.91
Rot. Bonds4

About 2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one

2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one (PubChem CID 144572349) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
PubChem CID144572349
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
SMILESC[C@@]1(C(=O)C(N)Cc2ccccc2)CO1
InChIInChI=1S/C12H15NO2/c1-12(8-15-12)11(14)10(13)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3/t10?,12-/m0/s1
InChIKeyKWADEJYHBBQJTA-KFJBMODSSA-N
XLogP0.91
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(2-methyloxiran-2-yl)-3-phenylpropan-1-one
CID 59360950
(2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
CID 51050189
2-amino-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 143460384
(2S)-2-amino-3-(4-ethylphenyl)-1-[(2R)-2-methyloxiran-2-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
CID 159767854
(2S)-2-amino-3-methoxy-N-[(2S)-3-methoxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 42638784
2-amino-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 88863238
[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid;2-methylpropane;molecular hydrogen
CID 144576375
tert-butyl N-[[4-[(2S)-2-amino-3-[(2R)-2-methyloxiran-2-yl]-3-oxopropyl]phenyl]methyl]carbamate
CID 71562241
2,2,2-trifluoro-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]acetamide
CID 59499460
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
(2S)-4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;(2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
CID 159517071

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one?
The IUPAC name of 2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one (CID 144572349) is 2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one?
The canonical SMILES for 2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one is C[C@@]1(C(=O)C(N)Cc2ccccc2)CO1.
What is the InChIKey of 2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one?
The InChIKey is KWADEJYHBBQJTA-KFJBMODSSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(8-15-12)11(14)10(13)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3/t10?,12-/m0/s1.
What are the key properties of 2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one?
2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one has a molecular weight of 205.26 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 144572349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).