2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid

C22H34N2O18 — CID 160842608

IUPAC2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid
SMILESNC(CCCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CCC(=O)C(=O)O.O=C(O)CCCC(=O)C(=O)O
InChIInChI=1S/C6H11NO4.C6H8O5.C5H9NO4.C5H6O5/c2*7-4(6(10)11)2-1-3-5(8)9;2*6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,8,9)(H,10,11);1-3H2,(H,8,9)(H,10,11);3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,7,8)(H,9,10)/t;;3-;/m..0./s1
InChIKeySIFNGHCSDGCKLG-PYLAUUEMSA-N
MW614.51 g/mol
LogP-1.68
Rot. Bonds18

About 2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid

2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid (PubChem CID 160842608) has the molecular formula C22H34N2O18 and a molecular weight of 614.51 g/mol. Its IUPAC name is 2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid.

Molecular Properties

Compound Name2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid
PubChem CID160842608
Molecular FormulaC22H34N2O18
Molecular Weight614.51 g/mol
Exact Mass614.18
IUPAC Name2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid
SMILESNC(CCCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CCC(=O)C(=O)O.O=C(O)CCCC(=O)C(=O)O
InChIInChI=1S/C6H11NO4.C6H8O5.C5H9NO4.C5H6O5/c2*7-4(6(10)11)2-1-3-5(8)9;2*6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,8,9)(H,10,11);1-3H2,(H,8,9)(H,10,11);3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,7,8)(H,9,10)/t;;3-;/m..0./s1
InChIKeySIFNGHCSDGCKLG-PYLAUUEMSA-N
XLogP-1.68
TPSA384.58 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.51
LogP ≤ 5-1.68
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-aminohexanedioic acid;2-oxohexanedioic acid
CID 175488251
2-aminohexanedioic acid;2-oxohexanedioic acid;urea
CID 175488248
2,6-diaminoheptanedioic acid;2-oxopentanedioic acid
CID 138506227
bis((2S)-2-aminopentanedioic acid);(2S)-2,5-diaminopentanoic acid;2-oxopentanedioic acid
CID 158953079
(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid
CID 158254947
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-3-aminoheptan-2-ol;2-aminopentanedioic acid;methane;2-oxohexanoic acid;2-oxopentanedioic acid
CID 158164323
disodium;2-aminohexanedioic acid;hydride
CID 174674537
2-aminopentanedioic acid
CID 611
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976

Frequently Asked Questions

What is the IUPAC name of 2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid?
The IUPAC name of 2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid (CID 160842608) is 2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid.
What is the SMILES notation for 2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid?
The canonical SMILES for 2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid is NC(CCCC(=O)O)C(=O)O.N[C@@H](CCC(=O)O)C(=O)O.O=C(O)CCC(=O)C(=O)O.O=C(O)CCCC(=O)C(=O)O.
What is the InChIKey of 2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid?
The InChIKey is SIFNGHCSDGCKLG-PYLAUUEMSA-N. The full InChI is InChI=1S/C6H11NO4.C6H8O5.C5H9NO4.C5H6O5/c2*7-4(6(10)11)2-1-3-5(8)9;2*6-3(5(9)10)1-2-4(7)8/h4H,1-3,7H2,(H,8,9)(H,10,11);1-3H2,(H,8,9)(H,10,11);3H,1-2,6H2,(H,7,8)(H,9,10);1-2H2,(H,7,8)(H,9,10)/t;;3-;/m..0./s1.
What are the key properties of 2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid?
2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid has a molecular weight of 614.51 g/mol, XLogP of -1.68, 18 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminohexanedioic acid;(2S)-2-aminopentanedioic acid;2-oxohexanedioic acid;2-oxopentanedioic acid is sourced from PubChem (CID 160842608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).