2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid

C14H15N3O5 — CID 119346358

IUPAC2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccc(N2NC(=O)CCC2=O)cc1
InChIInChI=1S/C14H15N3O5/c1-16(8-13(20)21)14(22)9-2-4-10(5-3-9)17-12(19)7-6-11(18)15-17/h2-5H,6-8H2,1H3,(H,15,18)(H,20,21)
InChIKeyFESIRUSKLNIPTQ-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.00
Rot. Bonds4

About 2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid

2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid (PubChem CID 119346358) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid
PubChem CID119346358
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccc(N2NC(=O)CCC2=O)cc1
InChIInChI=1S/C14H15N3O5/c1-16(8-13(20)21)14(22)9-2-4-10(5-3-9)17-12(19)7-6-11(18)15-17/h2-5H,6-8H2,1H3,(H,15,18)(H,20,21)
InChIKeyFESIRUSKLNIPTQ-UHFFFAOYSA-N
XLogP0.00
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid (CID 119346358) is 2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1ccc(N2NC(=O)CCC2=O)cc1.
What is the InChIKey of 2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid?
The InChIKey is FESIRUSKLNIPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-16(8-13(20)21)14(22)9-2-4-10(5-3-9)17-12(19)7-6-11(18)15-17/h2-5H,6-8H2,1H3,(H,15,18)(H,20,21).
What are the key properties of 2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid?
2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid has a molecular weight of 305.29 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid is sourced from PubChem (CID 119346358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).