2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid

C5H13NO6 — CID 158538146

IUPAC2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.NCC(O)(O)O
InChIInChI=1S/C3H6O3.C2H7NO3/c1-2(4)3(5)6;3-1-2(4,5)6/h2,4H,1H3,(H,5,6);4-6H,1,3H2
InChIKeyHOEQOPGKMIESBF-UHFFFAOYSA-N
MW183.16 g/mol
LogP-2.97
Rot. Bonds2

About 2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid

2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid (PubChem CID 158538146) has the molecular formula C5H13NO6 and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid
PubChem CID158538146
Molecular FormulaC5H13NO6
Molecular Weight183.16 g/mol
Exact Mass183.07
IUPAC Name2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.NCC(O)(O)O
InChIInChI=1S/C3H6O3.C2H7NO3/c1-2(4)3(5)6;3-1-2(4,5)6/h2,4H,1H3,(H,5,6);4-6H,1,3H2
InChIKeyHOEQOPGKMIESBF-UHFFFAOYSA-N
XLogP-2.97
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500183.16
LogP ≤ 5-2.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-aminoethane-1,1,1-triol
CID 87882010
2-hydroxypropanoic acid
CID 87075455
2-aminoacetic acid;ethane-1,2-diamine;2-hydroxypropanoic acid
CID 174737478
tetrakis(2-hydroxypropanoic acid);manganese
CID 167442579
CID 11776805
CID 11776805
bis(2-hydroxypropanoic acid);titanium
CID 173417954
CID 131877347
CID 131877347
2-hydroxypropanoic acid;mercury
CID 88512020
calcium hexakis(2-hydroxypropanoic acid)
CID 162368187
CID 123133976
CID 123133976
CID 129137181
CID 129137181
2-hydroxypropanoic acid;tetrahydrate
CID 141343914

Frequently Asked Questions

What is the IUPAC name of 2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid?
The IUPAC name of 2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid (CID 158538146) is 2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid.
What is the SMILES notation for 2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid?
The canonical SMILES for 2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid is CC(O)C(=O)O.NCC(O)(O)O.
What is the InChIKey of 2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid?
The InChIKey is HOEQOPGKMIESBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3.C2H7NO3/c1-2(4)3(5)6;3-1-2(4,5)6/h2,4H,1H3,(H,5,6);4-6H,1,3H2.
What are the key properties of 2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid?
2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid has a molecular weight of 183.16 g/mol, XLogP of -2.97, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid is sourced from PubChem (CID 158538146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).