[2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium

C9H13N2O9+ — CID 20740819

IUPAC[2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium
SMILESO=C(O)CN(CC(=O)O)C(=O)N(CC(=O)O)CC(=O)[OH2+]
InChIInChI=1S/C9H12N2O9/c12-5(13)1-10(2-6(14)15)9(20)11(3-7(16)17)4-8(18)19/h1-4H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p+1
InChIKeyHQZOXHXEKUHXKP-UHFFFAOYSA-O
MW293.21 g/mol
LogP-2.78
Rot. Bonds8

About [2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium

[2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium (PubChem CID 20740819) has the molecular formula C9H13N2O9+ and a molecular weight of 293.21 g/mol. Its IUPAC name is [2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium.

Molecular Properties

Compound Name[2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium
PubChem CID20740819
Molecular FormulaC9H13N2O9+
Molecular Weight293.21 g/mol
Exact Mass293.06
IUPAC Name[2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium
SMILESO=C(O)CN(CC(=O)O)C(=O)N(CC(=O)O)CC(=O)[OH2+]
InChIInChI=1S/C9H12N2O9/c12-5(13)1-10(2-6(14)15)9(20)11(3-7(16)17)4-8(18)19/h1-4H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p+1
InChIKeyHQZOXHXEKUHXKP-UHFFFAOYSA-O
XLogP-2.78
TPSA175.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 5-2.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium?
The IUPAC name of [2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium (CID 20740819) is [2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium.
What is the SMILES notation for [2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium?
The canonical SMILES for [2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium is O=C(O)CN(CC(=O)O)C(=O)N(CC(=O)O)CC(=O)[OH2+].
What is the InChIKey of [2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium?
The InChIKey is HQZOXHXEKUHXKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N2O9/c12-5(13)1-10(2-6(14)15)9(20)11(3-7(16)17)4-8(18)19/h1-4H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p+1.
What are the key properties of [2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium?
[2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium has a molecular weight of 293.21 g/mol, XLogP of -2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(carboxymethyl)carbamoyl-(carboxymethyl)amino]acetyl]oxidanium is sourced from PubChem (CID 20740819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).