3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid

C6H12N2O4 — CID 22761515

IUPAC3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid
SMILESNCCNC(=O)C(CO)C(=O)O
InChIInChI=1S/C6H12N2O4/c7-1-2-8-5(10)4(3-9)6(11)12/h4,9H,1-3,7H2,(H,8,10)(H,11,12)
InChIKeyOKXZQAYYUFZHOY-UHFFFAOYSA-N
MW176.17 g/mol
LogP-2.25
Rot. Bonds5

About 3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid

3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid (PubChem CID 22761515) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid
PubChem CID22761515
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid
SMILESNCCNC(=O)C(CO)C(=O)O
InChIInChI=1S/C6H12N2O4/c7-1-2-8-5(10)4(3-9)6(11)12/h4,9H,1-3,7H2,(H,8,10)(H,11,12)
InChIKeyOKXZQAYYUFZHOY-UHFFFAOYSA-N
XLogP-2.25
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid?
The IUPAC name of 3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid (CID 22761515) is 3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid is NCCNC(=O)C(CO)C(=O)O.
What is the InChIKey of 3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid?
The InChIKey is OKXZQAYYUFZHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4/c7-1-2-8-5(10)4(3-9)6(11)12/h4,9H,1-3,7H2,(H,8,10)(H,11,12).
What are the key properties of 3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid?
3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid has a molecular weight of 176.17 g/mol, XLogP of -2.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylamino)-2-(hydroxymethyl)-3-oxopropanoic acid is sourced from PubChem (CID 22761515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).