sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide

C32H33N2NaO6 — CID 157480609

IUPACsodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide
SMILESCC(=O)O[C@H](C(=O)NCc1ccccc1)c1ccccc1.O=C(NCc1ccccc1)[C@@H](O)c1ccccc1.[Na+].[OH-]
InChIInChI=1S/C17H17NO3.C15H15NO2.Na.H2O/c1-13(19)21-16(15-10-6-3-7-11-15)17(20)18-12-14-8-4-2-5-9-14;17-14(13-9-5-2-6-10-13)15(18)16-11-12-7-3-1-4-8-12;;/h2-11,16H,12H2,1H3,(H,18,20);1-10,14,17H,11H2,(H,16,18);;1H2/q;;+1;/p-1/t16-;14-;;/m00../s1
InChIKeyBWCOKNQAVDNGEC-VDQSAJJPSA-M
MW564.61 g/mol
LogP1.47
Rot. Bonds9

About sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide

sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide (PubChem CID 157480609) has the molecular formula C32H33N2NaO6 and a molecular weight of 564.61 g/mol. Its IUPAC name is sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide.

Molecular Properties

Compound Namesodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide
PubChem CID157480609
Molecular FormulaC32H33N2NaO6
Molecular Weight564.61 g/mol
Exact Mass564.22
IUPAC Namesodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide
SMILESCC(=O)O[C@H](C(=O)NCc1ccccc1)c1ccccc1.O=C(NCc1ccccc1)[C@@H](O)c1ccccc1.[Na+].[OH-]
InChIInChI=1S/C17H17NO3.C15H15NO2.Na.H2O/c1-13(19)21-16(15-10-6-3-7-11-15)17(20)18-12-14-8-4-2-5-9-14;17-14(13-9-5-2-6-10-13)15(18)16-11-12-7-3-1-4-8-12;;/h2-11,16H,12H2,1H3,(H,18,20);1-10,14,17H,11H2,(H,16,18);;1H2/q;;+1;/p-1/t16-;14-;;/m00../s1
InChIKeyBWCOKNQAVDNGEC-VDQSAJJPSA-M
XLogP1.47
TPSA134.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide with MolForge

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Related Compounds

[2-oxo-1-phenyl-2-(propylamino)ethyl] acetate
CID 24834441
[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
2-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 82130126
N-[[4-(dimethylamino)phenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 110879983
[2-(benzylamino)-2-oxo-1-phenylethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 122606960
(2S,3R)-N-benzyl-2,3-dihydroxy-3-phenylpropanamide
CID 71048663
(2S)-2-hydroxy-2-phenyl-N-(2-phenylethyl)acetamide
CID 26793852
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 110879994
(2R)-2-methoxy-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 6543594
[(1R)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 1431793
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-phenylacetamide
CID 110900157
[2-(1-hydroxypropan-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 70487174

Frequently Asked Questions

What is the IUPAC name of sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide?
The IUPAC name of sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide (CID 157480609) is sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide.
What is the SMILES notation for sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide?
The canonical SMILES for sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide is CC(=O)O[C@H](C(=O)NCc1ccccc1)c1ccccc1.O=C(NCc1ccccc1)[C@@H](O)c1ccccc1.[Na+].[OH-].
What is the InChIKey of sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide?
The InChIKey is BWCOKNQAVDNGEC-VDQSAJJPSA-M. The full InChI is InChI=1S/C17H17NO3.C15H15NO2.Na.H2O/c1-13(19)21-16(15-10-6-3-7-11-15)17(20)18-12-14-8-4-2-5-9-14;17-14(13-9-5-2-6-10-13)15(18)16-11-12-7-3-1-4-8-12;;/h2-11,16H,12H2,1H3,(H,18,20);1-10,14,17H,11H2,(H,16,18);;1H2/q;;+1;/p-1/t16-;14-;;/m00../s1.
What are the key properties of sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide?
sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide has a molecular weight of 564.61 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide is sourced from PubChem (CID 157480609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).