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2-(2-aminoethylamino)acetic acid;(2S)-2,5-diaminopentanoic acid

PubChem CID
158022308
Structure
2-(2-aminoethylamino)acetic acid;(2S)-2,5-diaminopentanoic acid_small.png
Molecular Formula
Molecular Weight
250.30 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2021-12-03
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(2-aminoethylamino)acetic acid;(2S)-2,5-diaminopentanoic acid.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Orn-OH.H2NEt-Gly-OH
HELM
PEPTIDE1{[Orn]}|PEPTIDE2{[C(CNCC(=O)O)N]}$$$$
IUPAC
L-ornithine compound with N-(2-aminoethyl)-glycine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-(2-aminoethylamino)acetic acid;(2S)-2,5-diaminopentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C5H12N2O2.C4H10N2O2/c6-3-1-2-4(7)5(8)9;5-1-2-6-3-4(7)8/h4H,1-3,6-7H2,(H,8,9);6H,1-3,5H2,(H,7,8)/t4-;/m0./s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

FGEWGTMUQMCDMJ-WCCKRBBISA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

C(C[C@@H](C(=O)O)N)CN.C(CNCC(=O)O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C9H22N4O4
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
250.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
250.16410520 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
250.16410520 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
165 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
169
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
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Information Sources

CONTENTS