(2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen

C11H23NO2 — CID 144509195

IUPAC(2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen
SMILESCCN[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.[H][H]
InChIInChI=1S/C11H21NO2.H2/c1-5-12-9(6-8(2)3)10(13)11(4)7-14-11;/h8-9,12H,5-7H2,1-4H3;1H/t9-,11+;/m0./s1
InChIKeyDYFKEBUNKOPISG-QLSWKGBWSA-N
MW201.31 g/mol
LogP1.61
Rot. Bonds6

About (2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen

(2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen (PubChem CID 144509195) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is (2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen.

Molecular Properties

Compound Name(2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen
PubChem CID144509195
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Name(2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen
SMILESCCN[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.[H][H]
InChIInChI=1S/C11H21NO2.H2/c1-5-12-9(6-8(2)3)10(13)11(4)7-14-11;/h8-9,12H,5-7H2,1-4H3;1H/t9-,11+;/m0./s1
InChIKeyDYFKEBUNKOPISG-QLSWKGBWSA-N
XLogP1.61
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 51.61
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

4-methyl-2-(methylamino)-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 118582646
(2R)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-2-(phosphanylamino)pentan-1-one
CID 170087255
[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid
CID 122640384
(2S)-2-amino-3-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]butanamide
CID 89426682
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-phosphanylacetyl]amino]-4-methylpentanoyl]amino]-4-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]pentanamide
CID 163627635
2-formamido-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]acetamide
CID 130371017
(2R)-2-(aminomethyl)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 76844706
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 71495651
(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
(2S,3S)-N-[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methyl-2-(methylamino)pentanamide
CID 126704336
2-amino-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 143460384
N-[(2S)-3-hydroxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
CID 100996767

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen?
The IUPAC name of (2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen (CID 144509195) is (2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen.
What is the SMILES notation for (2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen?
The canonical SMILES for (2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen is CCN[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.[H][H].
What is the InChIKey of (2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen?
The InChIKey is DYFKEBUNKOPISG-QLSWKGBWSA-N. The full InChI is InChI=1S/C11H21NO2.H2/c1-5-12-9(6-8(2)3)10(13)11(4)7-14-11;/h8-9,12H,5-7H2,1-4H3;1H/t9-,11+;/m0./s1.
What are the key properties of (2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen?
(2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen has a molecular weight of 201.31 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;molecular hydrogen is sourced from PubChem (CID 144509195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).