2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione

C12H25N5O6 — CID 175430973

IUPAC2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione
SMILESNCC(=O)O.NCCCCC(N)C(=O)O.O=C1NCCNC1=O
InChIInChI=1S/C6H14N2O2.C4H6N2O2.C2H5NO2/c7-4-2-1-3-5(8)6(9)10;7-3-4(8)6-2-1-5-3;3-1-2(4)5/h5H,1-4,7-8H2,(H,9,10);1-2H2,(H,5,7)(H,6,8);1,3H2,(H,4,5)
InChIKeyIYGHZVOICQDAGZ-UHFFFAOYSA-N
MW335.36 g/mol
LogP-3.21
Rot. Bonds6

About 2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione

2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione (PubChem CID 175430973) has the molecular formula C12H25N5O6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione.

Molecular Properties

Compound Name2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione
PubChem CID175430973
Molecular FormulaC12H25N5O6
Molecular Weight335.36 g/mol
Exact Mass335.18
IUPAC Name2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione
SMILESNCC(=O)O.NCCCCC(N)C(=O)O.O=C1NCCNC1=O
InChIInChI=1S/C6H14N2O2.C4H6N2O2.C2H5NO2/c7-4-2-1-3-5(8)6(9)10;7-3-4(8)6-2-1-5-3;3-1-2(4)5/h5H,1-4,7-8H2,(H,9,10);1-2H2,(H,5,7)(H,6,8);1,3H2,(H,4,5)
InChIKeyIYGHZVOICQDAGZ-UHFFFAOYSA-N
XLogP-3.21
TPSA210.86 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.36
LogP ≤ 5-3.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione
CID 158264898
(2S)-2,6-diaminohexanoic acid;piperazine
CID 158265078
tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride
CID 10326246
2,6-diaminohexanoic acid;hydron;chloride
CID 53394783
(2S)-2,6-diaminohexanoic acid;hydron;dichloride
CID 45382156
sodium;2,6-diaminohexanoic acid;chloride
CID 175575487
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione
CID 67413612
potassium;(2S)-2,6-diaminohexanoic acid;chloride;hydrochloride
CID 161346238
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione?
The IUPAC name of 2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione (CID 175430973) is 2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione.
What is the SMILES notation for 2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione?
The canonical SMILES for 2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione is NCC(=O)O.NCCCCC(N)C(=O)O.O=C1NCCNC1=O.
What is the InChIKey of 2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione?
The InChIKey is IYGHZVOICQDAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.C4H6N2O2.C2H5NO2/c7-4-2-1-3-5(8)6(9)10;7-3-4(8)6-2-1-5-3;3-1-2(4)5/h5H,1-4,7-8H2,(H,9,10);1-2H2,(H,5,7)(H,6,8);1,3H2,(H,4,5).
What are the key properties of 2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione?
2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione has a molecular weight of 335.36 g/mol, XLogP of -3.21, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;2,6-diaminohexanoic acid;piperazine-2,3-dione is sourced from PubChem (CID 175430973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).