2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid

C14H16N2O8 — CID 3513417

IUPAC2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyIDQJPXPEIIEMQI-UHFFFAOYSA-N
MW340.29 g/mol
LogP-0.36
Rot. Bonds10

About 2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid

2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid (PubChem CID 3513417) has the molecular formula C14H16N2O8 and a molecular weight of 340.29 g/mol. Its IUPAC name is 2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid
PubChem CID3513417
Molecular FormulaC14H16N2O8
Molecular Weight340.29 g/mol
Exact Mass340.09
IUPAC Name2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyIDQJPXPEIIEMQI-UHFFFAOYSA-N
XLogP-0.36
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid?
The IUPAC name of 2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid (CID 3513417) is 2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid?
The canonical SMILES for 2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid is O=C(O)CN(CC(=O)O)c1ccc(N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid?
The InChIKey is IDQJPXPEIIEMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O8/c17-11(18)5-15(6-12(19)20)9-1-2-10(4-3-9)16(7-13(21)22)8-14(23)24/h1-4H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid?
2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid has a molecular weight of 340.29 g/mol, XLogP of -0.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid is sourced from PubChem (CID 3513417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).