2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid

C18H23N3O11 — CID 15236524

IUPAC2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESNc1ccc(OCC(=O)O)c(C(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C18H23N3O11/c19-10-1-2-12(32-9-16(28)29)11(5-10)17(18(30)31)21(8-15(26)27)4-3-20(6-13(22)23)7-14(24)25/h1-2,5,17H,3-4,6-9,19H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyLRMOAWFXKYJJGN-UHFFFAOYSA-N
MW457.39 g/mol
LogP-1.28
Rot. Bonds15

About 2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid

2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 15236524) has the molecular formula C18H23N3O11 and a molecular weight of 457.39 g/mol. Its IUPAC name is 2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
PubChem CID15236524
Molecular FormulaC18H23N3O11
Molecular Weight457.39 g/mol
Exact Mass457.13
IUPAC Name2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESNc1ccc(OCC(=O)O)c(C(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C18H23N3O11/c19-10-1-2-12(32-9-16(28)29)11(5-10)17(18(30)31)21(8-15(26)27)4-3-20(6-13(22)23)7-14(24)25/h1-2,5,17H,3-4,6-9,19H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyLRMOAWFXKYJJGN-UHFFFAOYSA-N
XLogP-1.28
TPSA228.23 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 5-1.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (CID 15236524) is 2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is Nc1ccc(OCC(=O)O)c(C(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is LRMOAWFXKYJJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O11/c19-10-1-2-12(32-9-16(28)29)11(5-10)17(18(30)31)21(8-15(26)27)4-3-20(6-13(22)23)7-14(24)25/h1-2,5,17H,3-4,6-9,19H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 457.39 g/mol, XLogP of -1.28, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(carboxymethoxy)phenyl]-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 15236524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).