azanium 3,3-dihydroxy-2-methylpropanoate

C4H11NO4 — CID 164518262

IUPACazanium 3,3-dihydroxy-2-methylpropanoate
SMILESCC(C(=O)[O-])C(O)O.[NH4+]
InChIInChI=1S/C4H8O4.H3N/c1-2(3(5)6)4(7)8;/h2-3,5-6H,1H3,(H,7,8);1H3
InChIKeyDZYITRLRURCKEX-UHFFFAOYSA-N
MW137.13 g/mol
LogP-1.94
Rot. Bonds2

About azanium 3,3-dihydroxy-2-methylpropanoate

azanium 3,3-dihydroxy-2-methylpropanoate (PubChem CID 164518262) has the molecular formula C4H11NO4 and a molecular weight of 137.13 g/mol. Its IUPAC name is azanium 3,3-dihydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameazanium 3,3-dihydroxy-2-methylpropanoate
PubChem CID164518262
Molecular FormulaC4H11NO4
Molecular Weight137.13 g/mol
Exact Mass137.07
IUPAC Nameazanium 3,3-dihydroxy-2-methylpropanoate
SMILESCC(C(=O)[O-])C(O)O.[NH4+]
InChIInChI=1S/C4H8O4.H3N/c1-2(3(5)6)4(7)8;/h2-3,5-6H,1H3,(H,7,8);1H3
InChIKeyDZYITRLRURCKEX-UHFFFAOYSA-N
XLogP-1.94
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.13
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

potassium 3,3-dihydroxy-2-methylpropanoate
CID 175445001
diazanium;2,3-dimethylbutanedioate
CID 162318469
(2R,3R)-2,3-dimethylbutanedioate
CID 6950213
(2S,3R)-3-hydroxy-2-methylbutanoate
CID 18654775
potassium 2-hydroxypropanoate
CID 23671663
azanium;tris(2-hydroxypropanoate);manganese(2+)
CID 158994016
potassium;zinc;tris(2-hydroxypropanoate)
CID 86746346
potassium;2-hydroxypropanoate;zirconium
CID 87220091
dipotassium;dizinc;hexakis(2-hydroxypropanoate)
CID 160618147
diazanium;bis(2-hydroxypropanoate);titanium(2+);dihydroxide
CID 173141104
strontium bis(2-hydroxypropanoate)
CID 91886528
copper bis(2-hydroxypropanoate)
CID 13145

Frequently Asked Questions

What is the IUPAC name of azanium 3,3-dihydroxy-2-methylpropanoate?
The IUPAC name of azanium 3,3-dihydroxy-2-methylpropanoate (CID 164518262) is azanium 3,3-dihydroxy-2-methylpropanoate.
What is the SMILES notation for azanium 3,3-dihydroxy-2-methylpropanoate?
The canonical SMILES for azanium 3,3-dihydroxy-2-methylpropanoate is CC(C(=O)[O-])C(O)O.[NH4+].
What is the InChIKey of azanium 3,3-dihydroxy-2-methylpropanoate?
The InChIKey is DZYITRLRURCKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4.H3N/c1-2(3(5)6)4(7)8;/h2-3,5-6H,1H3,(H,7,8);1H3.
What are the key properties of azanium 3,3-dihydroxy-2-methylpropanoate?
azanium 3,3-dihydroxy-2-methylpropanoate has a molecular weight of 137.13 g/mol, XLogP of -1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3,3-dihydroxy-2-methylpropanoate is sourced from PubChem (CID 164518262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).