CAS 219835-31-1

1 2D Structure

CAS 219835-31-1

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 Formula	C₁₈H₂₀N₂O₄
Molecular Weight	328.4 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	328.14230712 g/mol
Monoisotopic Mass	328.14230712 g/mol
Topological Polar Surface Area	87.7 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	391
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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