[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C22H29N3O5 — CID 11919509

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1
InChIInChI=1S/C22H29N3O5/c1-4-16-8-10-17(11-9-16)23-19(27)15(3)30-18(26)13-25-20(28)22(24-21(25)29)12-6-5-7-14(22)2/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,23,27)(H,24,29)/t14-,15-,22-/m0/s1
InChIKeyMFLCCLIGRZNVNT-DFFLPILJSA-N
MW415.49 g/mol
LogP2.62
Rot. Bonds6

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 11919509) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
PubChem CID11919509
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1
InChIInChI=1S/C22H29N3O5/c1-4-16-8-10-17(11-9-16)23-19(27)15(3)30-18(26)13-25-20(28)22(24-21(25)29)12-6-5-7-14(22)2/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,23,27)(H,24,29)/t14-,15-,22-/m0/s1
InChIKeyMFLCCLIGRZNVNT-DFFLPILJSA-N
XLogP2.62
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.62
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

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11919510
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469804
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11906111
[2-(4-ethylanilino)-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955992
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11934546
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 8880463
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469730
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11906120
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 30020105
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 30020101
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11934530
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955613

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 11919509) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is CCc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
The InChIKey is MFLCCLIGRZNVNT-DFFLPILJSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-4-16-8-10-17(11-9-16)23-19(27)15(3)30-18(26)13-25-20(28)22(24-21(25)29)12-6-5-7-14(22)2/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,23,27)(H,24,29)/t14-,15-,22-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 415.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 11919509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).