acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid

C13H24N2O13S — CID 87991243

IUPACacetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid
SMILESCC(=O)O.CS(=O)(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C2H4O2.CH4O3S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2(3)4;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H3,(H,3,4);1H3,(H,2,3,4)
InChIKeyLPNZWNULWHZQRC-UHFFFAOYSA-N
MW448.40 g/mol
LogP-2.48
Rot. Bonds11

About acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid

acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid (PubChem CID 87991243) has the molecular formula C13H24N2O13S and a molecular weight of 448.40 g/mol. Its IUPAC name is acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid.

Molecular Properties

Compound Nameacetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid
PubChem CID87991243
Molecular FormulaC13H24N2O13S
Molecular Weight448.40 g/mol
Exact Mass448.10
IUPAC Nameacetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid
SMILESCC(=O)O.CS(=O)(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C2H4O2.CH4O3S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2(3)4;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H3,(H,3,4);1H3,(H,2,3,4)
InChIKeyLPNZWNULWHZQRC-UHFFFAOYSA-N
XLogP-2.48
TPSA247.35 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic 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 acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid?
The IUPAC name of acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid (CID 87991243) is acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid.
What is the SMILES notation for acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid?
The canonical SMILES for acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid is CC(=O)O.CS(=O)(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid?
The InChIKey is LPNZWNULWHZQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C2H4O2.CH4O3S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2(3)4;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H3,(H,3,4);1H3,(H,2,3,4).
What are the key properties of acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid?
acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid has a molecular weight of 448.40 g/mol, XLogP of -2.48, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methanesulfonic acid is sourced from PubChem (CID 87991243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).