2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid

C8H17NO8S — CID 89422111

IUPAC2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid
SMILESCC(NC(C)C(=O)O)C(=O)O.O=S(=O)(O)CCO
InChIInChI=1S/C6H11NO4.C2H6O4S/c1-3(5(8)9)7-4(2)6(10)11;3-1-2-7(4,5)6/h3-4,7H,1-2H3,(H,8,9)(H,10,11);3H,1-2H2,(H,4,5,6)
InChIKeyRDLYSXRCGZBESW-UHFFFAOYSA-N
MW287.29 g/mol
LogP-1.61
Rot. Bonds6

About 2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid

2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid (PubChem CID 89422111) has the molecular formula C8H17NO8S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid
PubChem CID89422111
Molecular FormulaC8H17NO8S
Molecular Weight287.29 g/mol
Exact Mass287.07
IUPAC Name2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid
SMILESCC(NC(C)C(=O)O)C(=O)O.O=S(=O)(O)CCO
InChIInChI=1S/C6H11NO4.C2H6O4S/c1-3(5(8)9)7-4(2)6(10)11;3-1-2-7(4,5)6/h3-4,7H,1-2H3,(H,8,9)(H,10,11);3H,1-2H2,(H,4,5,6)
InChIKeyRDLYSXRCGZBESW-UHFFFAOYSA-N
XLogP-1.61
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid?
The IUPAC name of 2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid (CID 89422111) is 2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid?
The canonical SMILES for 2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid is CC(NC(C)C(=O)O)C(=O)O.O=S(=O)(O)CCO.
What is the InChIKey of 2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid?
The InChIKey is RDLYSXRCGZBESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4.C2H6O4S/c1-3(5(8)9)7-4(2)6(10)11;3-1-2-7(4,5)6/h3-4,7H,1-2H3,(H,8,9)(H,10,11);3H,1-2H2,(H,4,5,6).
What are the key properties of 2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid?
2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid has a molecular weight of 287.29 g/mol, XLogP of -1.61, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 89422111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).