2-aminohexanedioic acid;2-oxohexanedioic acid

C12H19NO9 — CID 175488251

IUPAC2-aminohexanedioic acid;2-oxohexanedioic acid
SMILESNC(CCCC(=O)O)C(=O)O.O=C(O)CCCC(=O)C(=O)O
InChIInChI=1S/C6H11NO4.C6H8O5/c2*7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11);1-3H2,(H,8,9)(H,10,11)
InChIKeyHEHWBRLCKKANNH-UHFFFAOYSA-N
MW321.28 g/mol
LogP-0.45
Rot. Bonds10

About 2-aminohexanedioic acid;2-oxohexanedioic acid

2-aminohexanedioic acid;2-oxohexanedioic acid (PubChem CID 175488251) has the molecular formula C12H19NO9 and a molecular weight of 321.28 g/mol. Its IUPAC name is 2-aminohexanedioic acid;2-oxohexanedioic acid.

Molecular Properties

Compound Name2-aminohexanedioic acid;2-oxohexanedioic acid
PubChem CID175488251
Molecular FormulaC12H19NO9
Molecular Weight321.28 g/mol
Exact Mass321.11
IUPAC Name2-aminohexanedioic acid;2-oxohexanedioic acid
SMILESNC(CCCC(=O)O)C(=O)O.O=C(O)CCCC(=O)C(=O)O
InChIInChI=1S/C6H11NO4.C6H8O5/c2*7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11);1-3H2,(H,8,9)(H,10,11)
InChIKeyHEHWBRLCKKANNH-UHFFFAOYSA-N
XLogP-0.45
TPSA192.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-aminohexanedioic acid;2-oxohexanedioic acid;urea
CID 175488248
2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid
CID 160842608
(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid
CID 158254947
2,6-diaminoheptanedioic acid;2-oxopentanedioic acid
CID 138506227
disodium;2-aminohexanedioic acid;hydride
CID 174674537
6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid
CID 159223859
bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid
CID 158953079
(2S)-2-aminohexanedioic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 162161622
2-aminooctanedioic acid;2-aminopropanedioic acid
CID 159597663
2-aminopentanoic acid;pentanoic acid
CID 158644900
bis(4-aminobutanoic acid);2,6-diaminohexanoic acid
CID 174697274
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059

Frequently Asked Questions

What is the IUPAC name of 2-aminohexanedioic acid;2-oxohexanedioic acid?
The IUPAC name of 2-aminohexanedioic acid;2-oxohexanedioic acid (CID 175488251) is 2-aminohexanedioic acid;2-oxohexanedioic acid.
What is the SMILES notation for 2-aminohexanedioic acid;2-oxohexanedioic acid?
The canonical SMILES for 2-aminohexanedioic acid;2-oxohexanedioic acid is NC(CCCC(=O)O)C(=O)O.O=C(O)CCCC(=O)C(=O)O.
What is the InChIKey of 2-aminohexanedioic acid;2-oxohexanedioic acid?
The InChIKey is HEHWBRLCKKANNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4.C6H8O5/c2*7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11);1-3H2,(H,8,9)(H,10,11).
What are the key properties of 2-aminohexanedioic acid;2-oxohexanedioic acid?
2-aminohexanedioic acid;2-oxohexanedioic acid has a molecular weight of 321.28 g/mol, XLogP of -0.45, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminohexanedioic acid;2-oxohexanedioic acid is sourced from PubChem (CID 175488251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).