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CAS 1962160-86-6

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Also known as: 1962160-86-6, N-(((9h-fluoren-9-yl)methoxy)carbonyl)-o-(tert-butyl)-l-threonyl-l-phenylalanine, Mfcd31714912, (2s)-2-[(2s,3r)-3-(tert-butoxy)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)butanamido]-3-phenylpropanoic acid, (n-fmoc-o-tert-butyl-l-threoninyl)-l-phenylalanine, Schembl30054440

Molecular Formula

C₃₂H₃₆N₂O₆

Molecular Weight

544.6 g/mol

InChI Key

YKYDRIIZYHBXNF-ANFLZCCJSA-N

1 2D Structure

CAS 1962160-86-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoic acid

2.1.2 InChI

InChI=1S/C32H36N2O6/c1-20(40-32(2,3)4)28(29(35)33-27(30(36)37)18-21-12-6-5-7-13-21)34-31(38)39-19-26-24-16-10-8-14-22(24)23-15-9-11-17-25(23)26/h5-17,20,26-28H,18-19H2,1-4H3,(H,33,35)(H,34,38)(H,36,37)/t20-,27+,28+/m1/s1

2.1.3 InChI Key

YKYDRIIZYHBXNF-ANFLZCCJSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1962160-86-6

2. N-(((9h-fluoren-9-yl)methoxy)carbonyl)-o-(tert-butyl)-l-threonyl-l-phenylalanine

3. Mfcd31714912

4. (2s)-2-[(2s,3r)-3-(tert-butoxy)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)butanamido]-3-phenylpropanoic Acid

5. (n-fmoc-o-tert-butyl-l-threoninyl)-l-phenylalanine

6. Schembl30054440

7. C32h36n2o6

8. Bp-43697

9. H53928

10. (2s)-2-[[(2s,3r)-3-tert-butoxy-2-(9h-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-phenyl-propanoic Acid

2.3 Create Date

2021-08-18

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₆N₂O₆
Molecular Weight	544.6 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	114
Heavy Atom Count	40
Formal Charge	0
Complexity	844
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

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