[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

C23H31N3O5 — CID 8671623

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1
InChIInChI=1S/C23H31N3O5/c1-3-16(2)17-8-10-18(11-9-17)24-19(27)15-31-20(28)7-6-14-26-21(29)23(25-22(26)30)12-4-5-13-23/h8-11,16H,3-7,12-15H2,1-2H3,(H,24,27)(H,25,30)/t16-/m0/s1
InChIKeyCZJDHYLLQUZKQU-INIZCTEOSA-N
MW429.52 g/mol
LogP3.33
Rot. Bonds9

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (PubChem CID 8671623) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
PubChem CID8671623
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1
InChIInChI=1S/C23H31N3O5/c1-3-16(2)17-8-10-18(11-9-17)24-19(27)15-31-20(28)7-6-14-26-21(29)23(25-22(26)30)12-4-5-13-23/h8-11,16H,3-7,12-15H2,1-2H3,(H,24,27)(H,25,30)/t16-/m0/s1
InChIKeyCZJDHYLLQUZKQU-INIZCTEOSA-N
XLogP3.33
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.33
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

[2-(4-acetylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671664
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061629
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671657
[2-(4-chloroanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703230
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671655
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11919548
N-[4-[(2R)-butan-2-yl]phenyl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7240735
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822113
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703181
[2-(4-fluoroanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822058
[2-(2-cyanoanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671638
methyl 4-[[2-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]oxyacetyl]amino]benzoate
CID 7822094

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (CID 8671623) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is CC[C@H](C)c1ccc(NC(=O)COC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The InChIKey is CZJDHYLLQUZKQU-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-3-16(2)17-8-10-18(11-9-17)24-19(27)15-31-20(28)7-6-14-26-21(29)23(25-22(26)30)12-4-5-13-23/h8-11,16H,3-7,12-15H2,1-2H3,(H,24,27)(H,25,30)/t16-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate has a molecular weight of 429.52 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is sourced from PubChem (CID 8671623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).