3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid

C8H11N3O5 — CID 138058739

IUPAC3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid
SMILESNC(=O)C1CN(CCC(=O)O)C(=O)NC1=O
InChIInChI=1S/C8H11N3O5/c9-6(14)4-3-11(2-1-5(12)13)8(16)10-7(4)15/h4H,1-3H2,(H2,9,14)(H,12,13)(H,10,15,16)
InChIKeyPNXKLJFKGHWEGN-UHFFFAOYSA-N
MW229.19 g/mol
LogP-1.89
Rot. Bonds4

About 3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid

3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid (PubChem CID 138058739) has the molecular formula C8H11N3O5 and a molecular weight of 229.19 g/mol. Its IUPAC name is 3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid
PubChem CID138058739
Molecular FormulaC8H11N3O5
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid
SMILESNC(=O)C1CN(CCC(=O)O)C(=O)NC1=O
InChIInChI=1S/C8H11N3O5/c9-6(14)4-3-11(2-1-5(12)13)8(16)10-7(4)15/h4H,1-3H2,(H2,9,14)(H,12,13)(H,10,15,16)
InChIKeyPNXKLJFKGHWEGN-UHFFFAOYSA-N
XLogP-1.89
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,6aS)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid
CID 129321994
3-(2,4-dioxo-1,3-diazinan-1-yl)propanoic acid
CID 13085943
3-(4-ethyl-2-oxoimidazolidin-1-yl)propanoic acid
CID 116979499
ethyl 3-(5-fluoro-2,4-dioxo-1,3-diazinan-1-yl)propanoate
CID 44508421
3-[4-(3-aminopropyl)-2,3-dioxopiperazin-1-yl]propanoic acid
CID 140981613
(5R)-1-benzyl-2,4-dioxo-1,3-diazinane-5-carboximidamide
CID 7035831
3-[4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]propanoic acid
CID 116979506
7-(4-carbamoyl-2-oxopyrrolidin-1-yl)heptanoic acid
CID 168697198
3-(4-ethyl-3-methyl-2-oxoimidazolidin-1-yl)propanoic acid
CID 116982028
3-(3,5-dioxopiperazin-1-yl)propanoic acid
CID 66085521
3-[4-(2-bromophenyl)-2-oxoimidazolidin-1-yl]propanoic acid
CID 116979536
3-(4-hydroxy-2-oxopyrrolidin-1-yl)propanamide
CID 3052160

Frequently Asked Questions

What is the IUPAC name of 3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid?
The IUPAC name of 3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid (CID 138058739) is 3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid.
What is the SMILES notation for 3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid?
The canonical SMILES for 3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid is NC(=O)C1CN(CCC(=O)O)C(=O)NC1=O.
What is the InChIKey of 3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid?
The InChIKey is PNXKLJFKGHWEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5/c9-6(14)4-3-11(2-1-5(12)13)8(16)10-7(4)15/h4H,1-3H2,(H2,9,14)(H,12,13)(H,10,15,16).
What are the key properties of 3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid?
3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid has a molecular weight of 229.19 g/mol, XLogP of -1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carbamoyl-2,4-dioxo-1,3-diazinan-1-yl)propanoic acid is sourced from PubChem (CID 138058739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).