1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(butylsulfonylamino)-3-(4-hydroxyphenyl)propanoic acid

2.1.2 InChI

InChI=1S/C13H19NO5S/c1-2-3-8-20(18,19)14-12(13(16)17)9-10-4-6-11(15)7-5-10/h4-7,12,14-15H,2-3,8-9H2,1H3,(H,16,17)/t12-/m0/s1

2.1.3 InChI Key

VCKJOKXXEIQENI-LBPRGKRZSA-N

2.1.4 Canonical SMILES

CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)O)C(=O)O

2.1.5 Isomeric SMILES

CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 149490-60-8

2. (s)-2-(butylsulfonamido)-3-(4-hydroxyphenyl)propanoic Acid

3. (2s)-2-(butylsulfonylamino)-3-(4-hydroxyphenyl)propanoic Acid

4. (butylsulfonyl)-l-tyrosine

5. C13h19no5s

6. (s)-2-(butane-1-sulfonylamino)-3-(4-hydroxy-phenyl)-propionic Acid

7. N-(butylsulfonyl)-l-tyrosine

8. L-tyrosine, N-(butylsulfonyl)-

9. Schembl7400070

10. Dtxsid90450217

11. Bcp12319

12. Zfa49060

13. Mfcd07782139

14. Akos010385601

15. Ds-4285

16. Ac-26980

17. Cs-0152077

18. J-008595

19. (s)-2-(butane-1-sulfonylamino)-3-(4-hydroxyphenyl)propionic Acid

20. (2s)-2-(butane-1-sulfonamido)-3-(4-hydroxyphenyl)propanoic Acid

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₉NO₅S
Molecular Weight	301.36 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	112
Heavy Atom Count	20
Formal Charge	0
Complexity	396
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

CAS 149490-60-8