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

C13H13NO7 — CID 126649721

IUPAC4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid
SMILESCC(=O)N(CC(=O)O)Cc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C13H13NO7/c1-7(15)14(6-11(16)17)5-8-2-3-9(12(18)19)10(4-8)13(20)21/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyPZANJLCNRJANSP-UHFFFAOYSA-N
MW295.25 g/mol
LogP0.52
Rot. Bonds6

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

4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid (PubChem CID 126649721) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is 4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid.

Molecular Properties

Compound Name4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid
PubChem CID126649721
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid
SMILESCC(=O)N(CC(=O)O)Cc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C13H13NO7/c1-7(15)14(6-11(16)17)5-8-2-3-9(12(18)19)10(4-8)13(20)21/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyPZANJLCNRJANSP-UHFFFAOYSA-N
XLogP0.52
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 748193
4-carboxy-N-(5-carboxypentyl)phthalimide
CID 1726561
N-Carboxymethyl-N-cyclopentyl-phthalamic acid
CID 44340905
4-carboxy-N-(carboxymethyl)phthalimide
CID 676833
2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5308089
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
2-Ethyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 707457
2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid
CID 71461374
2-(3-Methoxypropyl)-3-oxoisoindoline-4-carboxylic acid
CID 2064477
2-[1-carboxy-3-(methylsulfanyl)propyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 2925264
1-Hydroxy-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 5308695
2-(2-Methoxyethyl)-1,3-dioxo-5-isoindolinecarboxylic acid
CID 2208969

Frequently Asked Questions

What is the IUPAC name of 4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid?
The IUPAC name of 4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid (CID 126649721) is 4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid.
What is the SMILES notation for 4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid?
The canonical SMILES for 4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid is CC(=O)N(CC(=O)O)Cc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid?
The InChIKey is PZANJLCNRJANSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO7/c1-7(15)14(6-11(16)17)5-8-2-3-9(12(18)19)10(4-8)13(20)21/h2-4H,5-6H2,1H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid?
4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid has a molecular weight of 295.25 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[acetyl(carboxymethyl)amino]methyl]phthalic acid is sourced from PubChem (CID 126649721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).