4-[[carboxymethyl(methyl)amino]methyl]phthalic acid

C12H13NO6 — CID 122189594

IUPAC4-[[carboxymethyl(methyl)amino]methyl]phthalic acid
SMILESCN(CC(=O)O)Cc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C12H13NO6/c1-13(6-10(14)15)5-7-2-3-8(11(16)17)9(4-7)12(18)19/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyXUGATESVOKHIKG-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.60
Rot. Bonds6

About 4-[[carboxymethyl(methyl)amino]methyl]phthalic acid

4-[[carboxymethyl(methyl)amino]methyl]phthalic acid (PubChem CID 122189594) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-[[carboxymethyl(methyl)amino]methyl]phthalic acid.

Molecular Properties

Compound Name4-[[carboxymethyl(methyl)amino]methyl]phthalic acid
PubChem CID122189594
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name4-[[carboxymethyl(methyl)amino]methyl]phthalic acid
SMILESCN(CC(=O)O)Cc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C12H13NO6/c1-13(6-10(14)15)5-7-2-3-8(11(16)17)9(4-7)12(18)19/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyXUGATESVOKHIKG-UHFFFAOYSA-N
XLogP0.60
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid
CID 126649721
2-[(4-hydroxyphenyl)methyl-methylamino]acetic acid
CID 65056465
4-[[(4-bromophenyl)methyl-(carboxymethyl)amino]methyl]phthalic acid
CID 122189616
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetic acid
CID 43386086
2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
CID 106699067
4-[[carboxymethyl(naphthalen-2-yl)amino]methyl]phthalic acid
CID 122189604
2-[methyl-[(2-methylquinolin-6-yl)methyl]amino]acetic acid
CID 105379644
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049
4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid
CID 122189632
2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid
CID 98018398
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
2-[methyl-[(1-methylbenzimidazol-5-yl)methyl]amino]acetic acid
CID 115218062

Frequently Asked Questions

What is the IUPAC name of 4-[[carboxymethyl(methyl)amino]methyl]phthalic acid?
The IUPAC name of 4-[[carboxymethyl(methyl)amino]methyl]phthalic acid (CID 122189594) is 4-[[carboxymethyl(methyl)amino]methyl]phthalic acid.
What is the SMILES notation for 4-[[carboxymethyl(methyl)amino]methyl]phthalic acid?
The canonical SMILES for 4-[[carboxymethyl(methyl)amino]methyl]phthalic acid is CN(CC(=O)O)Cc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[[carboxymethyl(methyl)amino]methyl]phthalic acid?
The InChIKey is XUGATESVOKHIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-13(6-10(14)15)5-7-2-3-8(11(16)17)9(4-7)12(18)19/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 4-[[carboxymethyl(methyl)amino]methyl]phthalic acid?
4-[[carboxymethyl(methyl)amino]methyl]phthalic acid has a molecular weight of 267.24 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carboxymethyl(methyl)amino]methyl]phthalic acid is sourced from PubChem (CID 122189594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).