2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid

C18H21N3O5 — CID 119353211

IUPAC2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid
SMILESCC(C(=O)Nc1ccccc1CC(=O)O)N1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C18H21N3O5/c1-11(21-16(25)18(20-17(21)26)8-4-5-9-18)15(24)19-13-7-3-2-6-12(13)10-14(22)23/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,19,24)(H,20,26)(H,22,23)
InChIKeyAHNWJFYLGVUHIW-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.51
Rot. Bonds5

About 2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid

2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid (PubChem CID 119353211) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid
PubChem CID119353211
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid
SMILESCC(C(=O)Nc1ccccc1CC(=O)O)N1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C18H21N3O5/c1-11(21-16(25)18(20-17(21)26)8-4-5-9-18)15(24)19-13-7-3-2-6-12(13)10-14(22)23/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,19,24)(H,20,26)(H,22,23)
InChIKeyAHNWJFYLGVUHIW-UHFFFAOYSA-N
XLogP1.51
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-naphthalen-1-ylpropanamide
CID 112775763
(2S)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 95158015
(2R)-N-(2,4-dichlorophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 2430041
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(1,1-diphenylethyl)propanamide
CID 56522565
(2R)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoic acid
CID 51664154
(2S)-N-(3-chlorophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)propanamide
CID 2373539
(2R)-N-(3-acetylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)propanamide
CID 2428270
(2S)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-propan-2-yloxyphenyl)propanamide
CID 52513400
(2S)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 9329114
(2S)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 97251844
3-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoyl-methylamino]propanoic acid
CID 119362768
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 41144250

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid (CID 119353211) is 2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid is CC(C(=O)Nc1ccccc1CC(=O)O)N1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of 2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid?
The InChIKey is AHNWJFYLGVUHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-11(21-16(25)18(20-17(21)26)8-4-5-9-18)15(24)19-13-7-3-2-6-12(13)10-14(22)23/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,19,24)(H,20,26)(H,22,23).
What are the key properties of 2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid?
2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid has a molecular weight of 359.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]phenyl]acetic acid is sourced from PubChem (CID 119353211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).