CAS 1012341-48-8

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3 End Use APIs
25 Related Intermediates

Chemistry

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Also known as: 1012341-48-8, (r)-5-biphenyl-4-yl-4-tert-butoxycarbonylamino-2-methyl-pent-(e)-2-enoic acid, Schembl18765, Schembl30867, (2e,4r)-5-[1,1'-biphenyl]-4-yl-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-2-pentenoic acid, Ambz0394

Molecular Formula

C₂₃H₂₇NO₄

Molecular Weight

381.5 g/mol

InChI Key

JXTNUXJSXXIIFE-VISDOYDDSA-N

1 2D Structure

CAS 1012341-48-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid

2.1.2 InChI

InChI=1S/C23H27NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,24,27)(H,25,26)/b16-14+/t20-/m0/s1

2.1.3 InChI Key

JXTNUXJSXXIIFE-VISDOYDDSA-N

2.1.4 Canonical SMILES

CC(=CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O

2.1.5 Isomeric SMILES

C/C(=C\[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)/C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1012341-48-8

2. (r)-5-biphenyl-4-yl-4-tert-butoxycarbonylamino-2-methyl-pent-(e)-2-enoic Acid

3. Schembl18765

4. Schembl30867

5. (2e,4r)-5-[1,1'-biphenyl]-4-yl-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-2-pentenoic Acid

6. Ambz0394

7. Dtxsid401116519

8. Bcp13349

9. Mfcd28386950

10. Zinc112956930

11. Am85443

12. Ac-29322

13. Ds-19201

14. Cs-0009330

15. A854856

16. (2e,4r)-4-{[(tert-butoxy)carbonyl]amino}-2-methyl-5-(4-phenylphenyl)pent-2-enoic Acid

17. (2e,4r)-5-(4-biphenylyl)-4-(tert-butoxycarbonylamino)-2-methyl-2-pentenoic Acid

18. (e)-(r)-5-biphenyl-4-yl-4-tert-butoxycarbonylamino-2-methylpent-2-enoic Acid

19. (r,e)-5-([1,1'-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpent-2-enoicacid

20. (r,e)-5-([1,1'-biphenyl]-4-yl)-4-(boc-amino)-2-methylpent-2-enoic Acid

2.3 Create Date

2012-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₇NO₄
Molecular Weight	381.5 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	381.19400834 g/mol
Monoisotopic Mass	381.19400834 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	549
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1