butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate

C12H25NO13 — CID 139045335

IUPACbutylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate
SMILESCCCC[NH3+].O.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C4H11N.2C4H6O6.H2O/c1-2-3-4-5;2*5-1(3(7)8)2(6)4(9)10;/h2-5H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10);1H2/t;2*1-,2-;/m.00./s1
InChIKeyGYWJHKDNCMBZNA-OWKDBGPISA-N
MW391.33 g/mol
LogP-6.38
Rot. Bonds8

About butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate

butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate (PubChem CID 139045335) has the molecular formula C12H25NO13 and a molecular weight of 391.33 g/mol. Its IUPAC name is butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate.

Molecular Properties

Compound Namebutylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate
PubChem CID139045335
Molecular FormulaC12H25NO13
Molecular Weight391.33 g/mol
Exact Mass391.13
IUPAC Namebutylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate
SMILESCCCC[NH3+].O.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C4H11N.2C4H6O6.H2O/c1-2-3-4-5;2*5-1(3(7)8)2(6)4(9)10;/h2-5H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10);1H2/t;2*1-,2-;/m.00./s1
InChIKeyGYWJHKDNCMBZNA-OWKDBGPISA-N
XLogP-6.38
TPSA292.09 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.33
LogP ≤ 5-6.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

methylazanium;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 139045346
butylazanium;oxalate
CID 19844195
(2S,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 24755569
dodecylazanium;2-hydroxypropanoate
CID 53471559
(2R,3R)-2,3-dihydroxybutanedioate;bis(2-hydroxyethylazanium);hydrate
CID 169452292
chromium(3+);tris(2,3,4-trihydroxy-4-oxobutanoate)
CID 173015328
azanium 2,3,4-trihydroxy-4-oxobutanoate
CID 6432315
butan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162268367
magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate)
CID 161018425
potassium;azane;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 102600774
CID 6378487
CID 6378487
octylazanium;carbonate
CID 141329834

Frequently Asked Questions

What is the IUPAC name of butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate?
The IUPAC name of butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate (CID 139045335) is butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate.
What is the SMILES notation for butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate?
The canonical SMILES for butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate is CCCC[NH3+].O.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate?
The InChIKey is GYWJHKDNCMBZNA-OWKDBGPISA-N. The full InChI is InChI=1S/C4H11N.2C4H6O6.H2O/c1-2-3-4-5;2*5-1(3(7)8)2(6)4(9)10;/h2-5H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10);1H2/t;2*1-,2-;/m.00./s1.
What are the key properties of butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate?
butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate has a molecular weight of 391.33 g/mol, XLogP of -6.38, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate is sourced from PubChem (CID 139045335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).