2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol

C8H17NO8 — CID 173051476

IUPAC2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol
SMILESCC(O)NC(C)O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C4H11NO2.C4H6O6/c1-3(6)5-4(2)7;5-1(3(7)8)2(6)4(9)10/h3-7H,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBFEZLSHWQISIMJ-UHFFFAOYSA-N
MW255.22 g/mol
LogP-2.87
Rot. Bonds5

About 2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol

2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol (PubChem CID 173051476) has the molecular formula C8H17NO8 and a molecular weight of 255.22 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol
PubChem CID173051476
Molecular FormulaC8H17NO8
Molecular Weight255.22 g/mol
Exact Mass255.10
IUPAC Name2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol
SMILESCC(O)NC(C)O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C4H11NO2.C4H6O6/c1-3(6)5-4(2)7;5-1(3(7)8)2(6)4(9)10/h3-7H,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBFEZLSHWQISIMJ-UHFFFAOYSA-N
XLogP-2.87
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.22
LogP ≤ 5-2.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[[(1S)-1-hydroxyethyl]amino]ethanol
CID 93481820
1-(1-hydroxyethylamino)ethanol
CID 18183743
2-hydroxyacetic acid;1-(1-hydroxyethylamino)ethanol
CID 173051150
CID 175721627
CID 175721627
2,3-dihydroxybutanedioic acid;rhodium
CID 88806318
alumane;2,3-dihydroxybutanedioic acid
CID 173001814
azane;(2R,3S)-2,3-dihydroxybutanedioic acid
CID 175972290
1-(1-hydroxyethylamino)ethanol;hydrobromide
CID 173051488
1-(1-hydroxyethylamino)ethanol;hydrochloride
CID 57449436
CID 88745910
CID 88745910
2,3-dihydroxybutanedioic acid;iron(2+)
CID 3083786
(2R,3S)-2,3-dihydroxybutanedioic acid;zinc
CID 175911129

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol?
The IUPAC name of 2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol (CID 173051476) is 2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol is CC(O)NC(C)O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol?
The InChIKey is BFEZLSHWQISIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2.C4H6O6/c1-3(6)5-4(2)7;5-1(3(7)8)2(6)4(9)10/h3-7H,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol?
2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol has a molecular weight of 255.22 g/mol, XLogP of -2.87, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;1-(1-hydroxyethylamino)ethanol is sourced from PubChem (CID 173051476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).