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

C20H35N3O6S — CID 169318613

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1CSC2(CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C2)N1
InChIInChI=1S/C20H35N3O6S/c1-12(28-18(2,3)4)14(21-17(26)29-19(5,6)7)15(24)23-10-20(11-23)22-13(9-30-20)16(25)27-8/h12-14,22H,9-11H2,1-8H3,(H,21,26)/t12-,13+,14+/m1/s1
InChIKeyUGGRCDKYJSOYTD-RDBSUJKOSA-N
MW445.58 g/mol
LogP1.50
Rot. Bonds5

About 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

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 (PubChem CID 169318613) has the molecular formula C20H35N3O6S and a molecular weight of 445.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID169318613
Molecular FormulaC20H35N3O6S
Molecular Weight445.58 g/mol
Exact Mass445.22
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1CSC2(CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C2)N1
InChIInChI=1S/C20H35N3O6S/c1-12(28-18(2,3)4)14(21-17(26)29-19(5,6)7)15(24)23-10-20(11-23)22-13(9-30-20)16(25)27-8/h12-14,22H,9-11H2,1-8H3,(H,21,26)/t12-,13+,14+/m1/s1
InChIKeyUGGRCDKYJSOYTD-RDBSUJKOSA-N
XLogP1.50
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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 (2S)-1-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 175132001
tert-butyl N-[(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774387
(2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175146052
tert-butyl N-[(2R,3S)-3-methoxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 23540172
tert-butyl N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774386
tert-butyl N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167207271
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl] acetate
CID 121304116
chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 165453689
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CSC2(CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C2)N1.
What is the InChIKey of 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?
The InChIKey is UGGRCDKYJSOYTD-RDBSUJKOSA-N. The full InChI is InChI=1S/C20H35N3O6S/c1-12(28-18(2,3)4)14(21-17(26)29-19(5,6)7)15(24)23-10-20(11-23)22-13(9-30-20)16(25)27-8/h12-14,22H,9-11H2,1-8H3,(H,21,26)/t12-,13+,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 445.58 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169318613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).