2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid

C7H12N2O7S — CID 146317619

IUPAC2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CCS(=O)(=O)O
InChIInChI=1S/C7H12N2O7S/c10-5(1-2-17(14,15)16)8-3-6(11)9-4-7(12)13/h1-4H2,(H,8,10)(H,9,11)(H,12,13)(H,14,15,16)
InChIKeyUPAAEMVCHRYLJZ-UHFFFAOYSA-N
MW268.25 g/mol
LogP-2.42
Rot. Bonds7

About 2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid

2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid (PubChem CID 146317619) has the molecular formula C7H12N2O7S and a molecular weight of 268.25 g/mol. Its IUPAC name is 2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid
PubChem CID146317619
Molecular FormulaC7H12N2O7S
Molecular Weight268.25 g/mol
Exact Mass268.04
IUPAC Name2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CCS(=O)(=O)O
InChIInChI=1S/C7H12N2O7S/c10-5(1-2-17(14,15)16)8-3-6(11)9-4-7(12)13/h1-4H2,(H,8,10)(H,9,11)(H,12,13)(H,14,15,16)
InChIKeyUPAAEMVCHRYLJZ-UHFFFAOYSA-N
XLogP-2.42
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid (CID 146317619) is 2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CCS(=O)(=O)O.
What is the InChIKey of 2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid?
The InChIKey is UPAAEMVCHRYLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O7S/c10-5(1-2-17(14,15)16)8-3-6(11)9-4-7(12)13/h1-4H2,(H,8,10)(H,9,11)(H,12,13)(H,14,15,16).
What are the key properties of 2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid?
2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid has a molecular weight of 268.25 g/mol, XLogP of -2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-sulfopropanoylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 146317619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).