2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid

C14H17NO6 — CID 141470749

IUPAC2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid
SMILESCOCC(=O)N(Cc1ccccc1C(=O)O)C(C)C(=O)O
InChIInChI=1S/C14H17NO6/c1-9(13(17)18)15(12(16)8-21-2)7-10-5-3-4-6-11(10)14(19)20/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQHEHXHMZTFRMHT-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.83
Rot. Bonds7

About 2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid

2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid (PubChem CID 141470749) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid
PubChem CID141470749
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid
SMILESCOCC(=O)N(Cc1ccccc1C(=O)O)C(C)C(=O)O
InChIInChI=1S/C14H17NO6/c1-9(13(17)18)15(12(16)8-21-2)7-10-5-3-4-6-11(10)14(19)20/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQHEHXHMZTFRMHT-UHFFFAOYSA-N
XLogP0.83
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[(1S)-1-carboxyethyl]-(2-methoxyacetyl)amino]methyl]benzoic acid
CID 174834281
2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid
CID 117065479
2-[2-[2-methoxyethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601741
2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid
CID 71746899
2-[[bis(2-methylpropyl)amino]methyl]benzoic acid
CID 22680071
2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 113354301
2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid
CID 104601486
2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid
CID 43572310
2-[(2-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 65060241
2-[[ethyl(methyl)amino]methyl]benzoic acid
CID 43473290
2-[2-(N-methylanilino)-2-oxoethyl]benzoic acid
CID 115923550
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid (CID 141470749) is 2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid is COCC(=O)N(Cc1ccccc1C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid?
The InChIKey is QHEHXHMZTFRMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-9(13(17)18)15(12(16)8-21-2)7-10-5-3-4-6-11(10)14(19)20/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid?
2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid has a molecular weight of 295.29 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxyethyl-(2-methoxyacetyl)amino]methyl]benzoic acid is sourced from PubChem (CID 141470749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).