[(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

C21H27N3O5 — CID 11906111

IUPAC[(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
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c1
InChIInChI=1S/C21H27N3O5/c1-13-7-6-9-16(11-13)22-18(26)15(3)29-17(25)12-24-19(27)21(23-20(24)28)10-5-4-8-14(21)2/h6-7,9,11,14-15H,4-5,8,10,12H2,1-3H3,(H,22,26)(H,23,28)/t14-,15-,21-/m0/s1
InChIKeyNTWGYLGKCUAVJV-GXZWQRSESA-N
MW401.46 g/mol
LogP2.37
Rot. Bonds5

About [(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

[(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 (PubChem CID 11906111) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11906111
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[(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
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c1
InChIInChI=1S/C21H27N3O5/c1-13-7-6-9-16(11-13)22-18(26)15(3)29-17(25)12-24-19(27)21(23-20(24)28)10-5-4-8-14(21)2/h6-7,9,11,14-15H,4-5,8,10,12H2,1-3H3,(H,22,26)(H,23,28)/t14-,15-,21-/m0/s1
InChIKeyNTWGYLGKCUAVJV-GXZWQRSESA-N
XLogP2.37
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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-(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-(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
[(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-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-(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
[(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
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 42976879
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c1.
What is the InChIKey of [(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?
The InChIKey is NTWGYLGKCUAVJV-GXZWQRSESA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13-7-6-9-16(11-13)22-18(26)15(3)29-17(25)12-24-19(27)21(23-20(24)28)10-5-4-8-14(21)2/h6-7,9,11,14-15H,4-5,8,10,12H2,1-3H3,(H,22,26)(H,23,28)/t14-,15-,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 401.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11906111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).