3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid)

C16H28N2O16 — CID 11540651

IUPAC3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid)
SMILESNC(CC(=O)O)C(O)C(O)C(N)CC(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C8H16N2O6.2C4H6O5/c9-3(1-5(11)12)7(15)8(16)4(10)2-6(13)14;2*5-2(4(8)9)1-3(6)7/h3-4,7-8,15-16H,1-2,9-10H2,(H,11,12)(H,13,14);2*2,5H,1H2,(H,6,7)(H,8,9)
InChIKeySFSIXWFBQLURAP-UHFFFAOYSA-N
MW504.40 g/mol
LogP-4.87
Rot. Bonds13

About 3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid)

3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid) (PubChem CID 11540651) has the molecular formula C16H28N2O16 and a molecular weight of 504.40 g/mol. Its IUPAC name is 3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid).

Molecular Properties

Compound Name3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid)
PubChem CID11540651
Molecular FormulaC16H28N2O16
Molecular Weight504.40 g/mol
Exact Mass504.14
IUPAC Name3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid)
SMILESNC(CC(=O)O)C(O)C(O)C(N)CC(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C8H16N2O6.2C4H6O5/c9-3(1-5(11)12)7(15)8(16)4(10)2-6(13)14;2*5-2(4(8)9)1-3(6)7/h3-4,7-8,15-16H,1-2,9-10H2,(H,11,12)(H,13,14);2*2,5H,1H2,(H,6,7)(H,8,9)
InChIKeySFSIXWFBQLURAP-UHFFFAOYSA-N
XLogP-4.87
TPSA356.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 5-4.87
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Related Compounds

cobalt;2-hydroxybutanedioic acid
CID 87544145
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
2-hydroxybutanedioic acid;iron
CID 174146167
2-aminobutanedioic acid;2-hydroxybutanedioic acid
CID 87166699
2-aminoacetic acid;2-hydroxybutanedioic acid
CID 87750134
2-hydroxybutanedioic acid;hydrate;hydrochloride
CID 172717640
azane;bismuthane;2-hydroxybutanedioic acid
CID 173447177
boric acid;bis(2-hydroxybutanedioic acid)
CID 175869930
2-hydroxybutanedioic acid;1-methoxyethanamine
CID 174560192
2-hydroxybutanedioic acid;bis(1-methoxyethanamine)
CID 174560190
acetic acid;copper;2-hydroxybutanedioic acid
CID 175107089
nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)
CID 173448762

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid)?
The IUPAC name of 3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid) (CID 11540651) is 3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid).
What is the SMILES notation for 3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid)?
The canonical SMILES for 3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid) is NC(CC(=O)O)C(O)C(O)C(N)CC(=O)O.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid)?
The InChIKey is SFSIXWFBQLURAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O6.2C4H6O5/c9-3(1-5(11)12)7(15)8(16)4(10)2-6(13)14;2*5-2(4(8)9)1-3(6)7/h3-4,7-8,15-16H,1-2,9-10H2,(H,11,12)(H,13,14);2*2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid)?
3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid) has a molecular weight of 504.40 g/mol, XLogP of -4.87, 13 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-4,5-dihydroxyoctanedioic acid;bis(2-hydroxybutanedioic acid) is sourced from PubChem (CID 11540651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).