1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid

2.1.2 InChI

InChI=1S/C22H30N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-14,21,24H,2-6,15-17H2,1H3,(H,25,26)/t21-/m0/s1

2.1.3 InChI Key

FRFFSBHFSQTHRE-NRFANRHFSA-N

2.1.4 Canonical SMILES

CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2=CC=NC=C2)C(=O)O

2.1.5 Isomeric SMILES

CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2=CC=NC=C2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 149490-61-9

2. N-butylsulfonyl-o-(4-(4-pyridinyl)butyl)-l-tyrosine

3. N-(n-butanesulfonyl)-o-[4-(4-pyridinyl)-butyl]-(s)-tyrosine

4. (2s)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic Acid

5. Tirofiban Impurity C

6. N-(butylsulfonyl)-o-[4-pyridin-4-yl]butyl]-l-tyrosine

7. Schembl7416018

8. Dtxsid20446264

9. Act04425

10. Zinc22053407

11. Akos015902313

12. Ac-3478

13. Cs-0337142

14. 490b619

15. N-(butylsulfonyl)-o-[4-(4-pyridinyl) Butyl]-l-tyrosine

16. N-(butane-1-sulfonyl)-o-[4-(pyridin-4-yl)butyl]-l-tyrosine

17. (s)-2-(butylsulfonamido)-3-(4-(4-(pyridin-4-yl)butoxy)phenyl)propanoicacid

18. (s)-2-(butane-1-sulfonylamino)-3-[4-(4-pyridin-4-yl-butoxy)-phenyl]-propionic Acid

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₀N₂O₅S
Molecular Weight	434.6 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	14
Exact Mass	434.18754324 g/mol
Monoisotopic Mass	434.18754324 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	579
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 149490-61-9

CAS 149490-61-9

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