3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid

C13H20N4O5 — CID 94752427

IUPAC3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
SMILESCNC(=O)CN1CCC2(CC1)NC(=O)N(CCC(=O)O)C2=O
InChIInChI=1S/C13H20N4O5/c1-14-9(18)8-16-6-3-13(4-7-16)11(21)17(12(22)15-13)5-2-10(19)20/h2-8H2,1H3,(H,14,18)(H,15,22)(H,19,20)
InChIKeyGXIVZNQENQPVGE-UHFFFAOYSA-N
MW312.33 g/mol
LogP-1.41
Rot. Bonds5

About 3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid

3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid (PubChem CID 94752427) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
PubChem CID94752427
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
SMILESCNC(=O)CN1CCC2(CC1)NC(=O)N(CCC(=O)O)C2=O
InChIInChI=1S/C13H20N4O5/c1-14-9(18)8-16-6-3-13(4-7-16)11(21)17(12(22)15-13)5-2-10(19)20/h2-8H2,1H3,(H,14,18)(H,15,22)(H,19,20)
InChIKeyGXIVZNQENQPVGE-UHFFFAOYSA-N
XLogP-1.41
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
CID 82148992
2-[3-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-methylacetamide
CID 82148824
3-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
CID 82148098
2-[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-propylacetamide
CID 94751894
3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoic acid
CID 82148087
4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
CID 82148990
2-[3-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(2-methylpropyl)acetamide
CID 82148746
5-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid
CID 82149052
2-(8-hexyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
CID 94752309
2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 82148052
N-(2-aminoethyl)-3-(8-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propanamide
CID 94755207
4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid
CID 82148983

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid?
The IUPAC name of 3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid (CID 94752427) is 3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid.
What is the SMILES notation for 3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid?
The canonical SMILES for 3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid is CNC(=O)CN1CCC2(CC1)NC(=O)N(CCC(=O)O)C2=O.
What is the InChIKey of 3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid?
The InChIKey is GXIVZNQENQPVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-14-9(18)8-16-6-3-13(4-7-16)11(21)17(12(22)15-13)5-2-10(19)20/h2-8H2,1H3,(H,14,18)(H,15,22)(H,19,20).
What are the key properties of 3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid?
3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid has a molecular weight of 312.33 g/mol, XLogP of -1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid is sourced from PubChem (CID 94752427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).