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Boc-DL-Cys-DL-N(iPr)Phg(2-ethynyl)-NHBu

PubChem CID
18057385
Structure
Boc-DL-Cys-DL-N(iPr)Phg(2-ethynyl)-NHBu_small.png
Boc-DL-Cys-DL-N(iPr)Phg(2-ethynyl)-NHBu_3D_Structure.png
Molecular Formula
Molecular Weight
475.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-04
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Boc-DL-Cys-DL-N(iPr)Phg(2-ethynyl)-NHBu.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Boc-DL-Cys-DL-N(iPr)Phg(2-ethynyl)-NHBu
Sequence
CX
IUPAC
N-tert-butoxycarbonyl-DL-cysteinyl-N-isopropyl-2-(2-ethynylphenyl)-DL-glycine butylamide

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C25H37N3O4S/c1-8-10-15-26-22(29)21(19-14-12-11-13-18(19)9-2)28(17(3)4)23(30)20(16-33)27-24(31)32-25(5,6)7/h2,11-14,17,20-21,33H,8,10,15-16H2,1,3-7H3,(H,26,29)(H,27,31)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

ROHUHODGFPVMEM-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CCCCNC(=O)C(C1=CC=CC=C1C#C)N(C(C)C)C(=O)C(CS)NC(=O)OC(C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C25H37N3O4S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
475.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
475.25047784 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
475.25047784 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
88.7 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
710
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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 2010.01.29)

6 Information Sources

CONTENTS