methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H37N3O6 — CID 167435574

IUPACmethyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](C[C@H]1CC2(CCNCC2)N(C(=O)C(C)(C)C)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O6/c1-20(2,3)18(28)25-16(26)14(13-22(25)8-10-23-11-9-22)12-15(17(27)30-7)24-19(29)31-21(4,5)6/h14-15,23H,8-13H2,1-7H3,(H,24,29)/t14-,15-/m0/s1
InChIKeyXQIGAJCESDSAGL-GJZGRUSLSA-N
MW439.55 g/mol
LogP1.99
Rot. Bonds4

About methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 167435574) has the molecular formula C22H37N3O6 and a molecular weight of 439.55 g/mol. Its IUPAC name is methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID167435574
Molecular FormulaC22H37N3O6
Molecular Weight439.55 g/mol
Exact Mass439.27
IUPAC Namemethyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](C[C@H]1CC2(CCNCC2)N(C(=O)C(C)(C)C)C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O6/c1-20(2,3)18(28)25-16(26)14(13-22(25)8-10-23-11-9-22)12-15(17(27)30-7)24-19(29)31-21(4,5)6/h14-15,23H,8-13H2,1-7H3,(H,24,29)/t14-,15-/m0/s1
InChIKeyXQIGAJCESDSAGL-GJZGRUSLSA-N
XLogP1.99
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl 3-[8-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168753686
methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162479345
CID 176706795
CID 176706795
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-oxo-4-azaspiro[2.5]octan-6-yl)propanoate
CID 166893567
CID 174037593
CID 174037593
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
methyl (2S)-3-[(3R,4R)-4-ethenyl-2-oxopyrrolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 172579486
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate
CID 162479406
methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458211
methyl (2R)-3-(3-methyl-1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 169233648
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 167435574) is methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](C[C@H]1CC2(CCNCC2)N(C(=O)C(C)(C)C)C1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XQIGAJCESDSAGL-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H37N3O6/c1-20(2,3)18(28)25-16(26)14(13-22(25)8-10-23-11-9-22)12-15(17(27)30-7)24-19(29)31-21(4,5)6/h14-15,23H,8-13H2,1-7H3,(H,24,29)/t14-,15-/m0/s1.
What are the key properties of methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 439.55 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(3S)-1-(2,2-dimethylpropanoyl)-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 167435574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).