2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid

C9H14N4O4 — CID 173481601

IUPAC2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid
SMILES[H]/N=C1\NC(=O)N(CCC)C(=O)C1NCC(=O)O
InChIInChI=1S/C9H14N4O4/c1-2-3-13-8(16)6(11-4-5(14)15)7(10)12-9(13)17/h6,11H,2-4H2,1H3,(H,14,15)(H2,10,12,17)
InChIKeyZAWWURQTVNVGNR-UHFFFAOYSA-N
MW242.23 g/mol
LogP-1.03
Rot. Bonds5

About 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid

2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid (PubChem CID 173481601) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid
PubChem CID173481601
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid
SMILES[H]/N=C1\NC(=O)N(CCC)C(=O)C1NCC(=O)O
InChIInChI=1S/C9H14N4O4/c1-2-3-13-8(16)6(11-4-5(14)15)7(10)12-9(13)17/h6,11H,2-4H2,1H3,(H,14,15)(H2,10,12,17)
InChIKeyZAWWURQTVNVGNR-UHFFFAOYSA-N
XLogP-1.03
TPSA122.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid?
The IUPAC name of 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid (CID 173481601) is 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid.
What is the SMILES notation for 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid?
The canonical SMILES for 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid is [H]/N=C1\NC(=O)N(CCC)C(=O)C1NCC(=O)O.
What is the InChIKey of 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid?
The InChIKey is ZAWWURQTVNVGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-2-3-13-8(16)6(11-4-5(14)15)7(10)12-9(13)17/h6,11H,2-4H2,1H3,(H,14,15)(H2,10,12,17).
What are the key properties of 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid?
2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid has a molecular weight of 242.23 g/mol, XLogP of -1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid is sourced from PubChem (CID 173481601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).