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

C14H22N4O5 — CID 82148992

IUPAC4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
SMILESCNC(=O)CN1CCC2(CC1)NC(=O)N(CCCC(=O)O)C2=O
InChIInChI=1S/C14H22N4O5/c1-15-10(19)9-17-7-4-14(5-8-17)12(22)18(13(23)16-14)6-2-3-11(20)21/h2-9H2,1H3,(H,15,19)(H,16,23)(H,20,21)
InChIKeyGYRMKJXLIIFDTH-UHFFFAOYSA-N
MW326.35 g/mol
LogP-1.02
Rot. Bonds6

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

4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid (PubChem CID 82148992) has the molecular formula C14H22N4O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
PubChem CID82148992
Molecular FormulaC14H22N4O5
Molecular Weight326.35 g/mol
Exact Mass326.16
IUPAC Name4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
SMILESCNC(=O)CN1CCC2(CC1)NC(=O)N(CCCC(=O)O)C2=O
InChIInChI=1S/C14H22N4O5/c1-15-10(19)9-17-7-4-14(5-8-17)12(22)18(13(23)16-14)6-2-3-11(20)21/h2-9H2,1H3,(H,15,19)(H,16,23)(H,20,21)
InChIKeyGYRMKJXLIIFDTH-UHFFFAOYSA-N
XLogP-1.02
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-1.02
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

3-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
CID 94752427
2-[3-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-methylacetamide
CID 82148824
4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
CID 82148990
5-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]pentanoic acid
CID 82149052
4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)butanoic acid
CID 82148969
3-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]propanoic acid
CID 82148098
4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid
CID 82148983
2-[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-propylacetamide
CID 94751894
2-(8-hexyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
CID 94752309
2-[3-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-(2-methylpropyl)acetamide
CID 82148746
2-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
CID 82148052
3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoic acid
CID 82148087

Frequently Asked Questions

What is the IUPAC name of 4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid?
The IUPAC name of 4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid (CID 82148992) is 4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid.
What is the SMILES notation for 4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid?
The canonical SMILES for 4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid is CNC(=O)CN1CCC2(CC1)NC(=O)N(CCCC(=O)O)C2=O.
What is the InChIKey of 4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid?
The InChIKey is GYRMKJXLIIFDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O5/c1-15-10(19)9-17-7-4-14(5-8-17)12(22)18(13(23)16-14)6-2-3-11(20)21/h2-9H2,1H3,(H,15,19)(H,16,23)(H,20,21).
What are the key properties of 4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid?
4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid has a molecular weight of 326.35 g/mol, XLogP of -1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[2-(methylamino)-2-oxoethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid is sourced from PubChem (CID 82148992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).