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

C4H11NO5 — CID 87882010

IUPACacetic acid;2-aminoethane-1,1,1-triol
SMILESCC(=O)O.NCC(O)(O)O
InChIInChI=1S/C2H7NO3.C2H4O2/c3-1-2(4,5)6;1-2(3)4/h4-6H,1,3H2;1H3,(H,3,4)
InChIKeyJYNSMELUFHERAG-UHFFFAOYSA-N
MW153.13 g/mol
LogP-2.33
Rot. Bonds1

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

acetic acid;2-aminoethane-1,1,1-triol (PubChem CID 87882010) has the molecular formula C4H11NO5 and a molecular weight of 153.13 g/mol. Its IUPAC name is acetic acid;2-aminoethane-1,1,1-triol.

Molecular Properties

Compound Nameacetic acid;2-aminoethane-1,1,1-triol
PubChem CID87882010
Molecular FormulaC4H11NO5
Molecular Weight153.13 g/mol
Exact Mass153.06
IUPAC Nameacetic acid;2-aminoethane-1,1,1-triol
SMILESCC(=O)O.NCC(O)(O)O
InChIInChI=1S/C2H7NO3.C2H4O2/c3-1-2(4,5)6;1-2(3)4/h4-6H,1,3H2;1H3,(H,3,4)
InChIKeyJYNSMELUFHERAG-UHFFFAOYSA-N
XLogP-2.33
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.13
LogP ≤ 5-2.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 162329452
2-aminoethane-1,1,1-triol;2-hydroxypropanoic acid
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CID 88782929
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acetic acid;ethane-1,2-diamine;λ2-plumbane
CID 173443491
CID 160895097
CID 160895097
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CID 157437445
acetic acid;azane;ethane-1,2-diamine;dihydrochloride
CID 175302181
tetrapotassium;acetic acid;ethane-1,2-diamine;hydride
CID 173066017
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CID 175048501
CID 173022458
CID 173022458

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-aminoethane-1,1,1-triol?
The IUPAC name of acetic acid;2-aminoethane-1,1,1-triol (CID 87882010) is acetic acid;2-aminoethane-1,1,1-triol.
What is the SMILES notation for acetic acid;2-aminoethane-1,1,1-triol?
The canonical SMILES for acetic acid;2-aminoethane-1,1,1-triol is CC(=O)O.NCC(O)(O)O.
What is the InChIKey of acetic acid;2-aminoethane-1,1,1-triol?
The InChIKey is JYNSMELUFHERAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7NO3.C2H4O2/c3-1-2(4,5)6;1-2(3)4/h4-6H,1,3H2;1H3,(H,3,4).
What are the key properties of acetic acid;2-aminoethane-1,1,1-triol?
acetic acid;2-aminoethane-1,1,1-triol has a molecular weight of 153.13 g/mol, XLogP of -2.33, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-aminoethane-1,1,1-triol is sourced from PubChem (CID 87882010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).