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CAS 149690-12-0
PharmaCompass
CAS 149690-12-0
Also known as: 149690-12-0, (2r,4s)-4-amino-5-biphenyl-4-yl-2-methylpentanoic acid ethyl ester hydrochloride, (2r,4s)-4-amino-5-(biphenyl-4-yl)-2-methylpentanoic acid ethyl ester hydrochloride, (2r,4s)-ethyl 5-([1,1'-biphenyl]-4-yl)-4-amino-2-methylpentanoate hydrochloride, Ak318469, Schembl597844
Molecular Formula
C20H26ClNO2
Molecular Weight
347.883  g/mol
InChI Key
MYJTZLYRAWUSLB-WSCVZUBPSA-N

1 2D Structure

CAS 149690-12-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
2.1.2 InChI
InChI=1S/C20H25NO2.ClH/c1-3-23-20(22)15(2)13-19(21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17;/h4-12,15,19H,3,13-14,21H2,1-2H3;1H/t15-,19+;/m1./s1
2.1.3 InChI Key
MYJTZLYRAWUSLB-WSCVZUBPSA-N
2.1.4 Canonical SMILES
CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)N.Cl
2.1.5 Isomeric SMILES
CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)N.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 149690-12-0

2. (2r,4s)-4-amino-5-biphenyl-4-yl-2-methylpentanoic Acid Ethyl Ester Hydrochloride

3. (2r,4s)-4-amino-5-(biphenyl-4-yl)-2-methylpentanoic Acid Ethyl Ester Hydrochloride

4. (2r,4s)-ethyl 5-([1,1'-biphenyl]-4-yl)-4-amino-2-methylpentanoate Hydrochloride

5. Ak318469

6. Schembl597844

7. Ambz0397

8. Mfcd27955986

9. Akos027324882

10. Acn-036828

11. Am85595

12. Cs-0009332

13. Ft-0771848

14. (2r,4s)-ethyl 4-amino-5-(biphenyl-4-yl)-2-methylpentanoate Hydrochloride

15. (2r,4s)-ethyl 5-([1,1'-biphenyl]-4-yl)-4-amino-2-methylpentanoate Hcl

16. (2r,4s)-4-amino-5-(biphenyl-4-yl)-2-methylpenta Noic Acid Ethyl Ester Hydrochloride

17. (2r,4s)-4-amino-5-biphenyl-4-yl-2-methyl-pentanoic Acid Ethyl Ester Hydrochloride

18. (2r,4s)-4-amino-5-biphenyl-4-yl-2-methyl-pentanoic Acid Ethyl Ester Hydrochloride Salt

19. (2r,4s)-ethyl 4-amino-5-(biphenyl-4-yl)-2-methylpentanoate Hydrochloride Salt

20. Ahu-377; (2r,4s)-4-amino-5-(biphenyl-4-yl)-2-methylpentanoic Acid Ethyl Ester Hydrochloride

2.3 Create Date
2008-11-03
3 Chemical and Physical Properties
Molecular Weight 347.883 g/mol
Molecular Formula C20H26ClNO2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass347.165 g/mol
Monoisotopic Mass347.165 g/mol
Topological Polar Surface Area52.3 A^2
Heavy Atom Count24
Formal Charge0
Complexity344
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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