2,6-diaminoheptanedioic acid;2-oxopentanedioic acid

C12H20N2O9 — CID 138506227

IUPAC2,6-diaminoheptanedioic acid;2-oxopentanedioic acid
SMILESNC(CCCC(N)C(=O)O)C(=O)O.O=C(O)CCC(=O)C(=O)O
InChIInChI=1S/C7H14N2O4.C5H6O5/c8-4(6(10)11)2-1-3-5(9)7(12)13;6-3(5(9)10)1-2-4(7)8/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13);1-2H2,(H,7,8)(H,9,10)
InChIKeyWHSLLSCAAWSSHU-UHFFFAOYSA-N
MW336.30 g/mol
LogP-1.51
Rot. Bonds10

About 2,6-diaminoheptanedioic acid;2-oxopentanedioic acid

2,6-diaminoheptanedioic acid;2-oxopentanedioic acid (PubChem CID 138506227) has the molecular formula C12H20N2O9 and a molecular weight of 336.30 g/mol. Its IUPAC name is 2,6-diaminoheptanedioic acid;2-oxopentanedioic acid.

Molecular Properties

Compound Name2,6-diaminoheptanedioic acid;2-oxopentanedioic acid
PubChem CID138506227
Molecular FormulaC12H20N2O9
Molecular Weight336.30 g/mol
Exact Mass336.12
IUPAC Name2,6-diaminoheptanedioic acid;2-oxopentanedioic acid
SMILESNC(CCCC(N)C(=O)O)C(=O)O.O=C(O)CCC(=O)C(=O)O
InChIInChI=1S/C7H14N2O4.C5H6O5/c8-4(6(10)11)2-1-3-5(9)7(12)13;6-3(5(9)10)1-2-4(7)8/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13);1-2H2,(H,7,8)(H,9,10)
InChIKeyWHSLLSCAAWSSHU-UHFFFAOYSA-N
XLogP-1.51
TPSA218.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 5-1.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid
CID 158953079
2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid
CID 160842608
2-aminohexanedioic acid;2-oxohexanedioic acid
CID 175488251
(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid
CID 158254947
2-aminohexanedioic acid;2-oxohexanedioic acid;urea
CID 175488248
2,6-diaminoheptanedioic acid
CID 865
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
bis(butanedioic acid);2,6-diaminohexanoic acid
CID 87800370
6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid
CID 159223859
disodium;2-aminohexanedioic acid;hydride
CID 174674537
(2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid
CID 158164323
2-aminopentanedioic acid
CID 611

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminoheptanedioic acid;2-oxopentanedioic acid?
The IUPAC name of 2,6-diaminoheptanedioic acid;2-oxopentanedioic acid (CID 138506227) is 2,6-diaminoheptanedioic acid;2-oxopentanedioic acid.
What is the SMILES notation for 2,6-diaminoheptanedioic acid;2-oxopentanedioic acid?
The canonical SMILES for 2,6-diaminoheptanedioic acid;2-oxopentanedioic acid is NC(CCCC(N)C(=O)O)C(=O)O.O=C(O)CCC(=O)C(=O)O.
What is the InChIKey of 2,6-diaminoheptanedioic acid;2-oxopentanedioic acid?
The InChIKey is WHSLLSCAAWSSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4.C5H6O5/c8-4(6(10)11)2-1-3-5(9)7(12)13;6-3(5(9)10)1-2-4(7)8/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13);1-2H2,(H,7,8)(H,9,10).
What are the key properties of 2,6-diaminoheptanedioic acid;2-oxopentanedioic acid?
2,6-diaminoheptanedioic acid;2-oxopentanedioic acid has a molecular weight of 336.30 g/mol, XLogP of -1.51, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminoheptanedioic acid;2-oxopentanedioic acid is sourced from PubChem (CID 138506227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).