methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate

C21H37N3O6S — CID 169318390

IUPACmethyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2(CCCN(C(=O)[C@H](COC(C)(C)C)NC(=O)OC(C)(C)C)C2)N1
InChIInChI=1S/C21H37N3O6S/c1-19(2,3)29-11-14(22-18(27)30-20(4,5)6)16(25)24-10-8-9-21(13-24)23-15(12-31-21)17(26)28-7/h14-15,23H,8-13H2,1-7H3,(H,22,27)/t14-,15-,21?/m0/s1
InChIKeyDBAPXCDPPJDHDN-CJUKTHODSA-N
MW459.61 g/mol
LogP1.89
Rot. Bonds5

About methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate

methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 169318390) has the molecular formula C21H37N3O6S and a molecular weight of 459.61 g/mol. Its IUPAC name is methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate
PubChem CID169318390
Molecular FormulaC21H37N3O6S
Molecular Weight459.61 g/mol
Exact Mass459.24
IUPAC Namemethyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2(CCCN(C(=O)[C@H](COC(C)(C)C)NC(=O)OC(C)(C)C)C2)N1
InChIInChI=1S/C21H37N3O6S/c1-19(2,3)29-11-14(22-18(27)30-20(4,5)6)16(25)24-10-8-9-21(13-24)23-15(12-31-21)17(26)28-7/h14-15,23H,8-13H2,1-7H3,(H,22,27)/t14-,15-,21?/m0/s1
InChIKeyDBAPXCDPPJDHDN-CJUKTHODSA-N
XLogP1.89
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[(7R)-7-carbamoyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 169318806
methyl (7R)-2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-thia-2,8-diazaspiro[3.4]octane-7-carboxylate
CID 169318613
tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 71279849
tert-butyl N-[(2S)-3-(4-hydroxycyclohexyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 143146338
methyl 1-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 73191266
tert-butyl N-(6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl)carbamate
CID 21252070
(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 134519750
4-[(2S)-3-(3,3-difluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]cyclohexane-1-carboxylic acid
CID 143146349
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl (2S)-1-[(2R)-3-[[(2R)-3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 53343835
tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate (CID 169318390) is methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate is COC(=O)[C@@H]1CSC2(CCCN(C(=O)[C@H](COC(C)(C)C)NC(=O)OC(C)(C)C)C2)N1.
What is the InChIKey of methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is DBAPXCDPPJDHDN-CJUKTHODSA-N. The full InChI is InChI=1S/C21H37N3O6S/c1-19(2,3)29-11-14(22-18(27)30-20(4,5)6)16(25)24-10-8-9-21(13-24)23-15(12-31-21)17(26)28-7/h14-15,23H,8-13H2,1-7H3,(H,22,27)/t14-,15-,21?/m0/s1.
What are the key properties of methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate?
methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 459.61 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-9-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 169318390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).