N-Cbz-Phe-Lys(Alloc)OH
PubChem CID
101887635
Structure
Molecular Formula
Synonyms
- N-Cbz-Phe-Lys(Alloc)OH
- KLHMRFYTBWVQOJ-GOTSBHOMSA-N
Molecular Weight
511.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2015-12-18
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
SVG Image
IUPAC Condensed
Cbz-Phe-Lys(Alloc)(Alloc)-OH
Sequence
FX
HELM
PEPTIDE1{[*C(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2 |$_R2;;;;;;;;;;;;;;;;;;;;;$|].[*N[C@@H](CCCCNC(=O)OCC=C)C(=O)O |$_R1;;;;;;;;;;;;;;;;$|]}$$$$
(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C27H33N3O7/c1-2-17-36-26(34)28-16-10-9-15-22(25(32)33)29-24(31)23(18-20-11-5-3-6-12-20)30-27(35)37-19-21-13-7-4-8-14-21/h2-8,11-14,22-23H,1,9-10,15-19H2,(H,28,34)(H,29,31)(H,30,35)(H,32,33)/t22-,23-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
KLHMRFYTBWVQOJ-GOTSBHOMSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C=CCOC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C27H33N3O7
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
511.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
511.23185040 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
511.23185040 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
143Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
734
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
2
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)
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Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
CONTENTS