2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid

C9H11N3O7 — CID 23422763

IUPAC2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid
SMILESCN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O
InChIInChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)
InChIKeyALNVVRQOGVZIEK-UHFFFAOYSA-N
MW273.20 g/mol
LogP-2.47
Rot. Bonds5

About 2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid

2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid (PubChem CID 23422763) has the molecular formula C9H11N3O7 and a molecular weight of 273.20 g/mol. Its IUPAC name is 2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid
PubChem CID23422763
Molecular FormulaC9H11N3O7
Molecular Weight273.20 g/mol
Exact Mass273.06
IUPAC Name2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid
SMILESCN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O
InChIInChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19)
InChIKeyALNVVRQOGVZIEK-UHFFFAOYSA-N
XLogP-2.47
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 5-2.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid (CID 23422763) is 2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid is CN1C(=O)NC(=O)C(N(CC(=O)O)CC(=O)O)C1=O.
What is the InChIKey of 2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid?
The InChIKey is ALNVVRQOGVZIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O7/c1-11-8(18)6(7(17)10-9(11)19)12(2-4(13)14)3-5(15)16/h6H,2-3H2,1H3,(H,13,14)(H,15,16)(H,10,17,19).
What are the key properties of 2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid?
2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid has a molecular weight of 273.20 g/mol, XLogP of -2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-yl)amino]acetic acid is sourced from PubChem (CID 23422763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).