2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid

C19H26N2O9 — CID 135252395

IUPAC2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid
SMILESCCCc1cc(CN(COC=O)CC(=O)O)c(O)c(CN(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C19H26N2O9/c1-2-3-13-4-14(6-20(8-16(23)24)9-17(25)26)19(29)15(5-13)7-21(10-18(27)28)11-30-12-22/h4-5,12,29H,2-3,6-11H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyPJQQIURWGCWUSQ-UHFFFAOYSA-N
MW426.42 g/mol
LogP0.33
Rot. Bonds15

About 2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid

2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid (PubChem CID 135252395) has the molecular formula C19H26N2O9 and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid
PubChem CID135252395
Molecular FormulaC19H26N2O9
Molecular Weight426.42 g/mol
Exact Mass426.16
IUPAC Name2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid
SMILESCCCc1cc(CN(COC=O)CC(=O)O)c(O)c(CN(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C19H26N2O9/c1-2-3-13-4-14(6-20(8-16(23)24)9-17(25)26)19(29)15(5-13)7-21(10-18(27)28)11-30-12-22/h4-5,12,29H,2-3,6-11H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyPJQQIURWGCWUSQ-UHFFFAOYSA-N
XLogP0.33
TPSA164.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid (CID 135252395) is 2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid is CCCc1cc(CN(COC=O)CC(=O)O)c(O)c(CN(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid?
The InChIKey is PJQQIURWGCWUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O9/c1-2-3-13-4-14(6-20(8-16(23)24)9-17(25)26)19(29)15(5-13)7-21(10-18(27)28)11-30-12-22/h4-5,12,29H,2-3,6-11H2,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid?
2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid has a molecular weight of 426.42 g/mol, XLogP of 0.33, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[3-[[carboxymethyl(formyloxymethyl)amino]methyl]-2-hydroxy-5-propylphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 135252395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).