1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-3-(3-methylsulfonylphenyl)propanoic acid;hydrochloride

2.1.2 InChI

InChI=1S/C10H13NO4S.ClH/c1-16(14,15)8-4-2-3-7(5-8)6-9(11)10(12)13;/h2-5,9H,6,11H2,1H3,(H,12,13);1H/t9-;/m0./s1

2.1.3 InChI Key

SODPTEIBYBFURE-FVGYRXGTSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2177264-60-5

2. 836-959-4

3. (s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoic Acid Hydrochloride

4. (s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoic Acid Hcl

5. Starbld0010623

6. (2s)-2-amino-3-(3-methylsulfonylphenyl)propanoic Acid;hydrochloride

7. Schembl20703400

8. Mfcd31651716

9. Db-146150

10. Cs-0129839

11. (2s)-2-amino-3-(3-methanesulfonylphenyl)propanoic Acid Hydrochloride

2.3 Create Date

2019-03-16

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₄ClNO₄S
Molecular Weight	279.74 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	106
Heavy Atom Count	17
Formal Charge	0
Complexity	346
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

CAS 2177264-60-5