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(R)-4-Amino-5-(tert-butoxy)-5-oxopentanoic acid

PubChem CID
7019726
Structure
(R)-4-Amino-5-(tert-butoxy)-5-oxopentanoic acid_small.png
(R)-4-Amino-5-(tert-butoxy)-5-oxopentanoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • h-d-glu-otbu
  • 25456-76-2
  • (R)-4-Amino-5-(tert-butoxy)-5-oxopentanoic acid
  • (4R)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
  • D-Glutamic acid 1-tert-butyl ester
Molecular Weight
203.24 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-07-29
  • Modify:
    2025-01-25
Description
(R)-4-Amino-5-(tert-butoxy)-5-oxopentanoic acid is a glutamic acid derivative.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(R)-4-Amino-5-(tert-butoxy)-5-oxopentanoic acid.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-D-Glu-OtBu
Sequence
E
IUPAC
D-glutamic acid tert-butyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(4R)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H,11,12)/t6-/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

QVAQMUAKTNUNLN-ZCFIWIBFSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

CC(C)(C)OC(=O)[C@@H](CCC(=O)O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C9H17NO4
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 CAS

25456-76-2

3.3.2 ChEBI ID

3.3.3 DSSTox Substance ID

3.3.4 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
203.24 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
203.11575802 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
203.11575802 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
89.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
219
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
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 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

8 Classification

8.1 ChEBI Ontology

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS