CAS 851785-21-2

1 2D Structure

CAS 851785-21-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate;hydrochloride

2.1.2 InChI

InChI=1S/C11H15NO4S.ClH/c1-16-11(13)10(12)7-8-4-3-5-9(6-8)17(2,14)15;/h3-6,10H,7,12H2,1-2H3;1H/t10-;/m0./s1

2.1.3 InChI Key

VUUYKOLKOIYVCR-PPHPATTJSA-N

2.1.4 Canonical SMILES

COC(=O)C(CC1=CC(=CC=C1)S(=O)(=O)C)N.Cl

2.1.5 Isomeric SMILES

COC(=O)[C@H](CC1=CC(=CC=C1)S(=O)(=O)C)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 851785-21-2

2. Methyl (s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate Hydrochloride

3. Methyl (s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate Hcl

4. Methyl (2s)-2-amino-3-(3-methylsulfonylphenyl)propanoate;hydrochloride

5. Amy3356

6. Bcp16303

7. Mfcd29037384

8. Akos025395815

9. Ds-8216

10. Ac-30967

11. Cs-0044149

12. F52940

13. (s)-methyl2-amino-3-(3-(methylsulfonyl)phenyl)propanoatehydrochloride

14. Methyl(s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate Hydrochloride

15. (s)-methyl 2-amino-3-(3-(methylsulfonyl)phenyl)propanoate Hydrochloride (h-l-phe(3-so2me)-ome.hcl)

2.3 Create Date

2015-10-12

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₆ClNO₄S
Molecular Weight	293.77 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	293.0488569 g/mol
Monoisotopic Mass	293.0488569 g/mol
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	360
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	2

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