CAS No 2061897-68-3

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Also known as: 2061897-68-3, (s)-2-(2-((tert-butoxycarbonyl)amino)-3-(1-trityl-1h-imidazol-4-yl)propanamido)-2-methylpropanoic acid, 2-methyl-2-[[(2s)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoic acid, (s)-2-(2-((tert-butoxycarbonyl)amino)-3-(1-trityl-1h-imidazol-4-yl)propanamido)-2-methylpropanoic acid;, Mfcd32173661, Schembl18367552

Molecular Formula

C₃₄H₃₈N₄O₅

Molecular Weight

582.7 g/mol

InChI Key

POZCMPSLNOUKQN-NDEPHWFRSA-N

1 2D Structure

CAS No 2061897-68-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoic acid

2.1.2 InChI

InChI=1S/C34H38N4O5/c1-32(2,3)43-31(42)36-28(29(39)37-33(4,5)30(40)41)21-27-22-38(23-35-27)34(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,22-23,28H,21H2,1-5H3,(H,36,42)(H,37,39)(H,40,41)/t28-/m0/s1

2.1.3 InChI Key

POZCMPSLNOUKQN-NDEPHWFRSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2061897-68-3

2. (s)-2-(2-((tert-butoxycarbonyl)amino)-3-(1-trityl-1h-imidazol-4-yl)propanamido)-2-methylpropanoic Acid

3. 2-methyl-2-[[(2s)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]propanoic Acid

4. (s)-2-(2-((tert-butoxycarbonyl)amino)-3-(1-trityl-1h-imidazol-4-yl)propanamido)-2-methylpropanoic Acid;

5. Mfcd32173661

6. Schembl18367552

7. Bs-46579

8. Cid 124179955

9. Db-384810

10. Cs-0162100

11. E75479

12. 2-[(2s)-2-[(tert-butoxycarbonyl)amino]-3-[1-(triphenylmethyl)imidazol-4-yl]propanamido]-2-methylpropanoic Acid

2.3 Create Date

2017-02-18

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₃₈N₄O₅
Molecular Weight	582.7 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	123
Heavy Atom Count	43
Formal Charge	0
Complexity	899
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