(2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one

C23H29NO2 — CID 141419745

IUPAC(2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
SMILESCC(C)C[C@@H](C(=O)[C@@]1(C)CO1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H29NO2/c1-18(2)14-21(22(25)23(3)17-26-23)24(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,18,21H,14-17H2,1-3H3/t21-,23+/m0/s1
InChIKeyUSPXRIFDIULMKP-JTHBVZDNSA-N
MW351.49 g/mol
LogP4.46
Rot. Bonds9

About (2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one

(2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one (PubChem CID 141419745) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
PubChem CID141419745
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
SMILESCC(C)C[C@@H](C(=O)[C@@]1(C)CO1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H29NO2/c1-18(2)14-21(22(25)23(3)17-26-23)24(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,18,21H,14-17H2,1-3H3/t21-,23+/m0/s1
InChIKeyUSPXRIFDIULMKP-JTHBVZDNSA-N
XLogP4.46
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
(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
tert-butyl-[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]carbamic acid
CID 134561936
(3S)-3-(dibenzylamino)-1-hydroxy-5-methyl-1-methylsulfanylhexan-2-one
CID 10981543
2-amino-1-(2-methyloxiran-2-yl)-3-phenylpropan-1-one
CID 59360950
2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one
CID 144572349
2-amino-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 143460384
[(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 14945800
(4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one
CID 12021492
3-(dibenzylamino)-4-methylhexane-2,5-dione
CID 135163861
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one?
The IUPAC name of (2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one (CID 141419745) is (2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one.
What is the SMILES notation for (2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one?
The canonical SMILES for (2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one is CC(C)C[C@@H](C(=O)[C@@]1(C)CO1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one?
The InChIKey is USPXRIFDIULMKP-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H29NO2/c1-18(2)14-21(22(25)23(3)17-26-23)24(15-19-10-6-4-7-11-19)16-20-12-8-5-9-13-20/h4-13,18,21H,14-17H2,1-3H3/t21-,23+/m0/s1.
What are the key properties of (2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one?
(2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one has a molecular weight of 351.49 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibenzylamino)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one is sourced from PubChem (CID 141419745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).