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Fmoc-Ala-N(Me)Ala-Asn-OtBu

PubChem CID
171621673
Structure
Fmoc-Ala-N(Me)Ala-Asn-OtBu_small.png
Molecular Formula
Molecular Weight
566.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2024-06-20
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Fmoc-Ala-N(Me)Ala-Asn-OtBu.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Fmoc-Ala-N(Me)Ala-Asn-OtBu
Sequence
AAN
IUPAC
N-(fluorenylmethoxycarbonyl)-L-alanyl-N-methyl-L-alanyl-L-asparagine tert-butyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C30H38N4O7/c1-17(27(37)34(6)18(2)26(36)33-24(15-25(31)35)28(38)41-30(3,4)5)32-29(39)40-16-23-21-13-9-7-11-19(21)20-12-8-10-14-22(20)23/h7-14,17-18,23-24H,15-16H2,1-6H3,(H2,31,35)(H,32,39)(H,33,36)/t17-,18-,24-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

VINZBJTZVCEZCI-XFAGBWLFSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

C[C@@H](C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)OC(C)(C)C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

3.2 Molecular Formula

C30H38N4O7
Computed by PubChem 2.2 (PubChem release 2021.10.14)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
566.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
566.27404956 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
566.27404956 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
157Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
958
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
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 2021.10.14)

6 Patents

6.1 WIPO PATENTSCOPE

7 Information Sources

CONTENTS