2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid

C22H26N2O10 — CID 122452807

IUPAC2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
SMILESCOc1ccc(N(CC(=O)O)CC(=O)O)cc1.COc1cccc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/2C11H13NO5/c1-17-9-4-2-8(3-5-9)12(6-10(13)14)7-11(15)16;1-17-9-4-2-3-8(5-9)12(6-10(13)14)7-11(15)16/h2*2-5H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyZGJXHQGEYGWAHL-UHFFFAOYSA-N
MW478.45 g/mol
LogP1.34
Rot. Bonds12

About 2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid

2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid (PubChem CID 122452807) has the molecular formula C22H26N2O10 and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
PubChem CID122452807
Molecular FormulaC22H26N2O10
Molecular Weight478.45 g/mol
Exact Mass478.16
IUPAC Name2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
SMILESCOc1ccc(N(CC(=O)O)CC(=O)O)cc1.COc1cccc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/2C11H13NO5/c1-17-9-4-2-8(3-5-9)12(6-10(13)14)7-11(15)16;1-17-9-4-2-3-8(5-9)12(6-10(13)14)7-11(15)16/h2*2-5H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyZGJXHQGEYGWAHL-UHFFFAOYSA-N
XLogP1.34
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]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

Related Compounds

2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243
2-[N-(carboxymethyl)-3-phenoxyanilino]acetic acid
CID 59212023
2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid
CID 39436802
2-(N-(3-methoxybenzoyl)anilino)acetic acid
CID 28765030
3-methoxy-N-(4-methoxyphenyl)-N-phenylbenzamide
CID 23582269
3-(3-methoxy-N-methylanilino)-3-oxopropanoic acid
CID 22132899
2-[3-tert-butyl-N-(carboxymethyl)anilino]acetic acid
CID 21131513
2-(N-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-4-methoxyanilino)acetic acid
CID 25219956
4-methoxy-N-(3-methoxyphenyl)-N-methylbenzamide
CID 23508483
4-(3-methoxy-N-(3-methoxyphenyl)anilino)benzoic acid
CID 139957869
3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid
CID 82317360
2-(N-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-4-methoxyanilino)acetic acid
CID 25220062

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid (CID 122452807) is 2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid is COc1ccc(N(CC(=O)O)CC(=O)O)cc1.COc1cccc(N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid?
The InChIKey is ZGJXHQGEYGWAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13NO5/c1-17-9-4-2-8(3-5-9)12(6-10(13)14)7-11(15)16;1-17-9-4-2-3-8(5-9)12(6-10(13)14)7-11(15)16/h2*2-5H,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid?
2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid has a molecular weight of 478.45 g/mol, XLogP of 1.34, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-3-methoxyanilino]acetic acid;2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid is sourced from PubChem (CID 122452807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).