(2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide

C18H26N2O3 — CID 134836469

IUPAC(2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide
SMILESCC(C)[C@H]1[C@H]([C@H](O)C(=O)NC(C)(C)C)N1C(=O)c1ccccc1
InChIInChI=1S/C18H26N2O3/c1-11(2)13-14(15(21)16(22)19-18(3,4)5)20(13)17(23)12-9-7-6-8-10-12/h6-11,13-15,21H,1-5H3,(H,19,22)/t13-,14+,15-,20?/m0/s1
InChIKeyYHNYNJFFQGKMKY-FHNOGEEDSA-N
MW318.42 g/mol
LogP1.81
Rot. Bonds4

About (2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide

(2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide (PubChem CID 134836469) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide.

Molecular Properties

Compound Name(2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide
PubChem CID134836469
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide
SMILESCC(C)[C@H]1[C@H]([C@H](O)C(=O)NC(C)(C)C)N1C(=O)c1ccccc1
InChIInChI=1S/C18H26N2O3/c1-11(2)13-14(15(21)16(22)19-18(3,4)5)20(13)17(23)12-9-7-6-8-10-12/h6-11,13-15,21H,1-5H3,(H,19,22)/t13-,14+,15-,20?/m0/s1
InChIKeyYHNYNJFFQGKMKY-FHNOGEEDSA-N
XLogP1.81
TPSA69.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzoylpiperidin-1-yl)-N-tert-butylpropanamide
CID 18144798
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
1-benzoyl-2-tert-butyl-3-methyl-5-propan-2-ylimidazolidin-4-one
CID 13491013
(2S)-2-anilino-N-tert-butylpropanamide
CID 28840351
2-(2-benzoylpyrrolidin-1-yl)-N-tert-butyl-2-hydroxyacetamide
CID 139619483
(2S)-N-tert-butyl-2-phenylsulfanylpropanamide
CID 875313
N-tert-butyl-2-oxo-2-phenylacetamide
CID 10965642
[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate
CID 12794722
3-benzoyl-4-methyl-2-propan-2-yl-1,3-oxazolidin-5-one
CID 85435435
tert-butyl (2S,3R)-2-[(1R)-1-benzoyloxy-2-(tert-butylamino)-2-oxoethyl]-3-ethylaziridine-1-carboxylate
CID 154708926
N-tert-butyl-2-hydroxy-2-[1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]acetamide
CID 102220426
(2S)-N-tert-butyl-3-methyl-2-[[(1R)-1-phenylethyl]amino]butanamide
CID 101070351

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide?
The IUPAC name of (2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide (CID 134836469) is (2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide.
What is the SMILES notation for (2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide?
The canonical SMILES for (2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide is CC(C)[C@H]1[C@H]([C@H](O)C(=O)NC(C)(C)C)N1C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide?
The InChIKey is YHNYNJFFQGKMKY-FHNOGEEDSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-11(2)13-14(15(21)16(22)19-18(3,4)5)20(13)17(23)12-9-7-6-8-10-12/h6-11,13-15,21H,1-5H3,(H,19,22)/t13-,14+,15-,20?/m0/s1.
What are the key properties of (2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide?
(2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide has a molecular weight of 318.42 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3S)-1-benzoyl-3-propan-2-ylaziridin-2-yl]-N-tert-butyl-2-hydroxyacetamide is sourced from PubChem (CID 134836469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).