Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: 219835-31-1, Benzyl n-[(2r)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate, (r)-benzyl 1-(benzylamino)-3-hydroxy-1-oxopropan-2-ylcarbamate, N-[(1r)-1-(hydroxymethyl)-2-oxo-2-[(phenylmethyl)amino]ethyl]carbamic acid benzyl ester, Schembl1697358, Dtxsid40679613
Molecular Formula
C18H20N2O4
Molecular Weight
328.4  g/mol
InChI Key
UXFRXMOGXOINIH-MRXNPFEDSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
benzyl N-[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
2.1.2 InChI
InChI=1S/C18H20N2O4/c21-12-16(17(22)19-11-14-7-3-1-4-8-14)20-18(23)24-13-15-9-5-2-6-10-15/h1-10,16,21H,11-13H2,(H,19,22)(H,20,23)/t16-/m1/s1
2.1.3 InChI Key
UXFRXMOGXOINIH-MRXNPFEDSA-N
2.1.4 Canonical SMILES
C1=CC=C(C=C1)CNC(=O)C(CO)NC(=O)OCC2=CC=CC=C2
2.1.5 Isomeric SMILES
C1=CC=C(C=C1)CNC(=O)[C@@H](CO)NC(=O)OCC2=CC=CC=C2
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 219835-31-1

2. Benzyl N-[(2r)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate

3. (r)-benzyl 1-(benzylamino)-3-hydroxy-1-oxopropan-2-ylcarbamate

4. N-[(1r)-1-(hydroxymethyl)-2-oxo-2-[(phenylmethyl)amino]ethyl]carbamic Acid Benzyl Ester

5. Schembl1697358

6. Dtxsid40679613

7. (r)-benzyl(1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl)carbamate

8. Cs-m1391

9. Zinc82168040

10. Akos016005422

11. Ac-26414

12. Cs-13894

13. (r)-n-benzyl-2-(benzyloxycarbonylamino)-3-hydroxypropionamide

14. Benzyl [(2r)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate

2.3 Create Date
2011-05-02
3 Chemical and Physical Properties
Molecular Weight 328.4 g/mol
Molecular Formula C18H20N2O4
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass328.14230712 g/mol
Monoisotopic Mass328.14230712 g/mol
Topological Polar Surface Area87.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity391
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1