CAS 1194550-59-8

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Also known as: 1194550-59-8, Benzyl (s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate, L-phenylalanine, 3-(methylsulfonyl)-, phenylmethyl ester, hydrochloride (1:1), Benzyl (2s)-2-amino-3-(3-methylsulfonylphenyl)propanoate;hydrochloride, Benzyl (s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride, C17h20clno4s

Molecular Formula

C₁₇H₂₀ClNO₄S

Molecular Weight

369.9 g/mol

InChI Key

QMFDSGLDMSBMLX-NTISSMGPSA-N

FDA UNII

2CJM9X7KEU

1 2D Structure

CAS 1194550-59-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C17H19NO4S.ClH/c1-23(20,21)15-9-5-8-14(10-15)11-16(18)17(19)22-12-13-6-3-2-4-7-13;/h2-10,16H,11-12,18H2,1H3;1H/t16-;/m0./s1

2.1.3 InChI Key

QMFDSGLDMSBMLX-NTISSMGPSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)C1=CC=CC(=C1)CC(C(=O)OCC2=CC=CC=C2)N.Cl

2.1.5 Isomeric SMILES

CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)N.Cl

2.2 Other Identifiers

2.2.1 UNII

2CJM9X7KEU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1194550-59-8

2. Benzyl (s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate

3. L-phenylalanine, 3-(methylsulfonyl)-, Phenylmethyl Ester, Hydrochloride (1:1)

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

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

6. C17h20clno4s

7. Mfcd29919305

8. Benzyl (s)-2-amino-3-[3-(methylsulfonyl)phenyl]propanoate Hydrochloride

9. 2cjm9x7keu

10. Bcp16302

11. Akos027325417

12. Ds-11624

13. Hy-42938

14. Cs-0043623

15. F52939

16. A926924

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

18. (s)-benzyl2-amino-3-(3-(methylsulfonyl)phenyl)propanoatehydrochloride

2.4 Create Date

2009-12-22

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₀ClNO₄S
Molecular Weight	369.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	94.8
Heavy Atom Count	24
Formal Charge	0
Complexity	479
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