2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid

C24H16N2O11 — CID 163236797

IUPAC2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)C(C(=O)NCC(=O)O)C4=O)cc2C1=O
InChIInChI=1S/C24H16N2O11/c27-15(28)7-25-23(35)17-19(31)11-3-1-9(5-13(11)21(17)33)37-10-2-4-12-14(6-10)22(34)18(20(12)32)24(36)26-8-16(29)30/h1-6,17-18H,7-8H2,(H,25,35)(H,26,36)(H,27,28)(H,29,30)
InChIKeyNGEDGCBEIWIOHH-UHFFFAOYSA-N
MW508.40 g/mol
LogP-0.13
Rot. Bonds8

About 2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid

2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid (PubChem CID 163236797) has the molecular formula C24H16N2O11 and a molecular weight of 508.40 g/mol. Its IUPAC name is 2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid
PubChem CID163236797
Molecular FormulaC24H16N2O11
Molecular Weight508.40 g/mol
Exact Mass508.08
IUPAC Name2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)C(C(=O)NCC(=O)O)C4=O)cc2C1=O
InChIInChI=1S/C24H16N2O11/c27-15(28)7-25-23(35)17-19(31)11-3-1-9(5-13(11)21(17)33)37-10-2-4-12-14(6-10)22(34)18(20(12)32)24(36)26-8-16(29)30/h1-6,17-18H,7-8H2,(H,25,35)(H,26,36)(H,27,28)(H,29,30)
InChIKeyNGEDGCBEIWIOHH-UHFFFAOYSA-N
XLogP-0.13
TPSA210.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid (CID 163236797) is 2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)C(C(=O)NCC(=O)O)C4=O)cc2C1=O.
What is the InChIKey of 2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
The InChIKey is NGEDGCBEIWIOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O11/c27-15(28)7-25-23(35)17-19(31)11-3-1-9(5-13(11)21(17)33)37-10-2-4-12-14(6-10)22(34)18(20(12)32)24(36)26-8-16(29)30/h1-6,17-18H,7-8H2,(H,25,35)(H,26,36)(H,27,28)(H,29,30).
What are the key properties of 2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid?
2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid has a molecular weight of 508.40 g/mol, XLogP of -0.13, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 163236797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).