4-[[bis(carboxymethyl)amino]methyl]benzoic acid

C12H13NO6 — CID 129396565

IUPAC4-[[bis(carboxymethyl)amino]methyl]benzoic acid
SMILESO=C(O)CN(CC(=O)O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO6/c14-10(15)6-13(7-11(16)17)5-8-1-3-9(4-2-8)12(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyXEKLQULFFDBQOU-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.36
Rot. Bonds7

About 4-[[bis(carboxymethyl)amino]methyl]benzoic acid

4-[[bis(carboxymethyl)amino]methyl]benzoic acid (PubChem CID 129396565) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-[[bis(carboxymethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[bis(carboxymethyl)amino]methyl]benzoic acid
PubChem CID129396565
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name4-[[bis(carboxymethyl)amino]methyl]benzoic acid
SMILESO=C(O)CN(CC(=O)O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO6/c14-10(15)6-13(7-11(16)17)5-8-1-3-9(4-2-8)12(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyXEKLQULFFDBQOU-UHFFFAOYSA-N
XLogP0.36
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-carbamoylphenyl)methyl-(carboxymethyl)amino]acetic acid
CID 63645116
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
2-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]acetic acid
CID 23422378
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
4-[[2-carboxyethyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 82330697
2-[(4-methoxycarbonylphenyl)methyl-propylamino]acetic acid
CID 65064783
4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid
CID 59265022
2-[(4-hydroxyphenyl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266500
2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 113365882
trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;tris(4-carboxyphenolate)
CID 159898654
2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid
CID 11445219
2-[(2-nitroso-2-oxoethyl)-[(4-prop-1-en-2-ylphenyl)methyl]amino]acetic acid
CID 89351390

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(carboxymethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[bis(carboxymethyl)amino]methyl]benzoic acid (CID 129396565) is 4-[[bis(carboxymethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[bis(carboxymethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[bis(carboxymethyl)amino]methyl]benzoic acid is O=C(O)CN(CC(=O)O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[bis(carboxymethyl)amino]methyl]benzoic acid?
The InChIKey is XEKLQULFFDBQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c14-10(15)6-13(7-11(16)17)5-8-1-3-9(4-2-8)12(18)19/h1-4H,5-7H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 4-[[bis(carboxymethyl)amino]methyl]benzoic acid?
4-[[bis(carboxymethyl)amino]methyl]benzoic acid has a molecular weight of 267.24 g/mol, XLogP of 0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(carboxymethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 129396565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).