3-aminopropane-1,2-diol;oxalic acid

C5H11NO6 — CID 160945488

IUPAC3-aminopropane-1,2-diol;oxalic acid
SMILESNCC(O)CO.O=C(O)C(=O)O
InChIInChI=1S/C3H9NO2.C2H2O4/c4-1-3(6)2-5;3-1(4)2(5)6/h3,5-6H,1-2,4H2;(H,3,4)(H,5,6)
InChIKeySVAYRULJDHTRGP-UHFFFAOYSA-N
MW181.14 g/mol
LogP-2.55
Rot. Bonds2

About 3-aminopropane-1,2-diol;oxalic acid

3-aminopropane-1,2-diol;oxalic acid (PubChem CID 160945488) has the molecular formula C5H11NO6 and a molecular weight of 181.14 g/mol. Its IUPAC name is 3-aminopropane-1,2-diol;oxalic acid.

Molecular Properties

Compound Name3-aminopropane-1,2-diol;oxalic acid
PubChem CID160945488
Molecular FormulaC5H11NO6
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name3-aminopropane-1,2-diol;oxalic acid
SMILESNCC(O)CO.O=C(O)C(=O)O
InChIInChI=1S/C3H9NO2.C2H2O4/c4-1-3(6)2-5;3-1(4)2(5)6/h3,5-6H,1-2,4H2;(H,3,4)(H,5,6)
InChIKeySVAYRULJDHTRGP-UHFFFAOYSA-N
XLogP-2.55
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 5-2.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;3-aminopropane-1,2-diol
CID 158327345
3-aminopropane-1,2-diol;hydrate
CID 173080490
aminophosphonous acid;3-aminopropane-1,2-diol
CID 21467903
6-aminohexane-1,2,5-triol
CID 19694623
3-amino-2-hydroxypropanoic acid;oxalic acid
CID 162306436
bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
CID 175927088
propane-1,2,3-triol;urea;hydrate
CID 174420698
acetic acid;1,3-diaminopropan-2-ol;ethane-1,2-diamine
CID 160667844
4-aminobutanoic acid;propane-1,2,3-triol
CID 175213071
acetic acid;propane-1,2,3-triol;propan-2-one
CID 158983887
1-amino-3-phenylmethoxypropan-2-ol;oxalic acid
CID 46735900
CID 175729762
CID 175729762

Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1,2-diol;oxalic acid?
The IUPAC name of 3-aminopropane-1,2-diol;oxalic acid (CID 160945488) is 3-aminopropane-1,2-diol;oxalic acid.
What is the SMILES notation for 3-aminopropane-1,2-diol;oxalic acid?
The canonical SMILES for 3-aminopropane-1,2-diol;oxalic acid is NCC(O)CO.O=C(O)C(=O)O.
What is the InChIKey of 3-aminopropane-1,2-diol;oxalic acid?
The InChIKey is SVAYRULJDHTRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO2.C2H2O4/c4-1-3(6)2-5;3-1(4)2(5)6/h3,5-6H,1-2,4H2;(H,3,4)(H,5,6).
What are the key properties of 3-aminopropane-1,2-diol;oxalic acid?
3-aminopropane-1,2-diol;oxalic acid has a molecular weight of 181.14 g/mol, XLogP of -2.55, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropane-1,2-diol;oxalic acid is sourced from PubChem (CID 160945488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).