3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid

C14H21N3O5 — CID 119362768

IUPAC3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid
SMILESCC(C(=O)N(C)CCC(=O)O)N1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C14H21N3O5/c1-9(11(20)16(2)8-5-10(18)19)17-12(21)14(15-13(17)22)6-3-4-7-14/h9H,3-8H2,1-2H3,(H,15,22)(H,18,19)
InChIKeyOMQIHWGIJYFYQN-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.17
Rot. Bonds5

About 3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid

3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid (PubChem CID 119362768) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid
PubChem CID119362768
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid
SMILESCC(C(=O)N(C)CCC(=O)O)N1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C14H21N3O5/c1-9(11(20)16(2)8-5-10(18)19)17-12(21)14(15-13(17)22)6-3-4-7-14/h9H,3-8H2,1-2H3,(H,15,22)(H,18,19)
InChIKeyOMQIHWGIJYFYQN-UHFFFAOYSA-N
XLogP0.17
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoic acid
CID 51664154
2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid
CID 119353211
(2S)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 95158015
3-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 7916573
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-naphthalen-1-ylpropanamide
CID 112775763
tert-butyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoate
CID 66337928
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;hydrochloride
CID 120947256
N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 119570259
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(1,1-diphenylethyl)propanamide
CID 56522565
(2S)-N-[(2R)-4-(4-bromophenyl)butan-2-yl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 52866558
N-[2-(4-aminophenyl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide;hydrochloride
CID 119548530
3-[1-(2,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 120572016

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid (CID 119362768) is 3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid is CC(C(=O)N(C)CCC(=O)O)N1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of 3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid?
The InChIKey is OMQIHWGIJYFYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-9(11(20)16(2)8-5-10(18)19)17-12(21)14(15-13(17)22)6-3-4-7-14/h9H,3-8H2,1-2H3,(H,15,22)(H,18,19).
What are the key properties of 3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid?
3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid has a molecular weight of 311.34 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119362768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).