1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

2.1.2 InChI

InChI=1S/C26H35N3O4/c1-18(2)16-22(28-24(30)21(27)15-14-19-10-6-4-7-11-19)25(31)29-23(26(32)33-3)17-20-12-8-5-9-13-20/h4-13,18,21-23H,14-17,27H2,1-3H3,(H,28,30)(H,29,31)/t21-,22-,23-/m0/s1

2.1.3 InChI Key

JQFXBNCOIQAUPT-VABKMULXSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 868539-98-4

2. (alphas)-alpha-aminobenzenebutanoyl-l-leucyl-l-phenylalanine Methyl Ester

3. Mfcd28167956

4. Methyl (2s)-2-[[(2s)-2-[[(2s)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

5. C26h35n3o4

6. Schembl85021

7. Cs-m2887

8. Akos025396348

9. Cs-14821

10. Pd196190

11. Sy345324

12. Db-179571

13. L-phenylalanine, (

14. As)-

15. A-aminobenzenebutanoyl-l-leucyl-, Methyl Ester

16. (s)-methyl2-((s)-2-((s)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate

17. Methyl (2s)-2-[[(2s)-2-[[(2s)-2-amino-4-phenyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate

18. Methyl (s)-2-[(s)-2-[(s)-2-amino-4-phenylbutanamido]-4-methylpentanamido]-3-phenylpropanoate

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₅N₃O₄
Molecular Weight	453.6 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	13
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	111
Heavy Atom Count	33
Formal Charge	0
Complexity	613
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 868539-98-4

CAS 868539-98-4

CHEMISTRY

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