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Also known as: 149490-60-8, (s)-2-(butylsulfonamido)-3-(4-hydroxyphenyl)propanoic acid, (2s)-2-(butylsulfonylamino)-3-(4-hydroxyphenyl)propanoic acid, (butylsulfonyl)-l-tyrosine, C13h19no5s, (s)-2-(butane-1-sulfonylamino)-3-(4-hydroxy-phenyl)-propionic acid
Molecular Formula
C13H19NO5S
Molecular Weight
301.36  g/mol
InChI Key
VCKJOKXXEIQENI-LBPRGKRZSA-N

149490-60-8
1 2D Structure

149490-60-8

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 Weight 301.36 g/mol
Molecular Formula C13H19NO5S
XLogP31.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area112
Heavy Atom Count20
Formal Charge0
Complexity396
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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