[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

C21H27N3O5 — CID 8671657

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESC[C@@H](NC(=O)COC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)c1ccccc1
InChIInChI=1S/C21H27N3O5/c1-15(16-8-3-2-4-9-16)22-17(25)14-29-18(26)10-7-13-24-19(27)21(23-20(24)28)11-5-6-12-21/h2-4,8-9,15H,5-7,10-14H2,1H3,(H,22,25)(H,23,28)/t15-/m1/s1
InChIKeyQOLPNNUNRKFMGU-OAHLLOKOSA-N
MW401.46 g/mol
LogP2.05
Rot. Bonds8

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (PubChem CID 8671657) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
PubChem CID8671657
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESC[C@@H](NC(=O)COC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)c1ccccc1
InChIInChI=1S/C21H27N3O5/c1-15(16-8-3-2-4-9-16)22-17(25)14-29-18(26)10-7-13-24-19(27)21(23-20(24)28)11-5-6-12-21/h2-4,8-9,15H,5-7,10-14H2,1H3,(H,22,25)(H,23,28)/t15-/m1/s1
InChIKeyQOLPNNUNRKFMGU-OAHLLOKOSA-N
XLogP2.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(1S)-1-(4-phenylphenyl)ethyl]propanamide
CID 41144668
1-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-3-[(1R)-1-phenylethyl]urea
CID 51726491
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671623
N-[1-(4-tert-butylphenyl)ethyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide
CID 134043349
[2-(4-acetylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671664
[2-(2-cyanoanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671638
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671655
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 40795155
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8951396
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7711066
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 9396548
2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 2092207

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (CID 8671657) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is C[C@@H](NC(=O)COC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The InChIKey is QOLPNNUNRKFMGU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-15(16-8-3-2-4-9-16)22-17(25)14-29-18(26)10-7-13-24-19(27)21(23-20(24)28)11-5-6-12-21/h2-4,8-9,15H,5-7,10-14H2,1H3,(H,22,25)(H,23,28)/t15-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate has a molecular weight of 401.46 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is sourced from PubChem (CID 8671657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).