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Fmoc-Ala-Pro-D-Phe-Ser(TBDMS)-OBn

PubChem CID
10605568
Structure
Fmoc-Ala-Pro-D-Phe-Ser(TBDMS)-OBn_small.png
Molecular Formula
Molecular Weight
847.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-25
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Fmoc-Ala-Pro-D-Phe-Ser(TBDMS)-OBn.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Fmoc-Ala-Pro-D-Phe-Ser(TBDMS)-OBn
Sequence
APFX
IUPAC
N-(fluorenylmethoxycarbonyl)-L-alanyl-L-prolyl-D-phenylalanyl-O-(tert-butyl-dimethyl-silyl)-L-serine benzyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

benzyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2R)-2-[[(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C48H58N4O8Si/c1-32(49-47(57)59-30-39-37-24-15-13-22-35(37)36-23-14-16-25-38(36)39)45(55)52-27-17-26-42(52)44(54)50-40(28-33-18-9-7-10-19-33)43(53)51-41(31-60-61(5,6)48(2,3)4)46(56)58-29-34-20-11-8-12-21-34/h7-16,18-25,32,39-42H,17,26-31H2,1-6H3,(H,49,57)(H,50,54)(H,51,53)/t32-,40+,41-,42-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

ACPGZERSRCMBOB-ZQDXJOLDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)OCC3=CC=CC=C3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C48H58N4O8Si
Computed by PubChem 2.1 (PubChem release 2021.05.07)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
847.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
19
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
846.40239136 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
846.40239136 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
152Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
61
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1470
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Spectral Information

5.1 Mass Spectrometry

5.1.1 GC-MS

Source of Spectrum
J-65-1046-28
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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7 Information Sources

CONTENTS