2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid

C18H20N2O9S — CID 2249215

IUPAC2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12)CC(=O)O
InChIInChI=1S/C18H20N2O9S/c21-16(22)9-19(10-17(23)24)7-8-20(11-18(25)26)14-5-6-15(30(27,28)29)13-4-2-1-3-12(13)14/h1-6H,7-11H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28,29)
InChIKeyHUCTWCMKDVBWMH-UHFFFAOYSA-N
MW440.43 g/mol
LogP0.45
Rot. Bonds11

About 2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid (PubChem CID 2249215) has the molecular formula C18H20N2O9S and a molecular weight of 440.43 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid
PubChem CID2249215
Molecular FormulaC18H20N2O9S
Molecular Weight440.43 g/mol
Exact Mass440.09
IUPAC Name2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12)CC(=O)O
InChIInChI=1S/C18H20N2O9S/c21-16(22)9-19(10-17(23)24)7-8-20(11-18(25)26)14-5-6-15(30(27,28)29)13-4-2-1-3-12(13)14/h1-6H,7-11H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28,29)
InChIKeyHUCTWCMKDVBWMH-UHFFFAOYSA-N
XLogP0.45
TPSA172.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]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-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid (CID 2249215) is 2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)c1ccc(S(=O)(=O)O)c2ccccc12)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid?
The InChIKey is HUCTWCMKDVBWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O9S/c21-16(22)9-19(10-17(23)24)7-8-20(11-18(25)26)14-5-6-15(30(27,28)29)13-4-2-1-3-12(13)14/h1-6H,7-11H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28,29).
What are the key properties of 2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid?
2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid has a molecular weight of 440.43 g/mol, XLogP of 0.45, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[carboxymethyl-(4-sulfonaphthalen-1-yl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 2249215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).