2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid

C21H33NO6 — CID 45113086

IUPAC2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid
SMILESC[C@H]1CC(=O)[C@@]2(CCCN(C(=O)OC(C)(C)C)CCCC2=O)[C@H](CC(=O)O)C1
InChIInChI=1S/C21H33NO6/c1-14-11-15(13-18(25)26)21(17(24)12-14)8-6-10-22(9-5-7-16(21)23)19(27)28-20(2,3)4/h14-15H,5-13H2,1-4H3,(H,25,26)/t14-,15+,21+/m1/s1
InChIKeyCLUKIGDGQITKEF-WIEQDCTASA-N
MW395.50 g/mol
LogP3.44
Rot. Bonds2

About 2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid

2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid (PubChem CID 45113086) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid
PubChem CID45113086
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Name2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid
SMILESC[C@H]1CC(=O)[C@@]2(CCCN(C(=O)OC(C)(C)C)CCCC2=O)[C@H](CC(=O)O)C1
InChIInChI=1S/C21H33NO6/c1-14-11-15(13-18(25)26)21(17(24)12-14)8-6-10-22(9-5-7-16(21)23)19(27)28-20(2,3)4/h14-15H,5-13H2,1-4H3,(H,25,26)/t14-,15+,21+/m1/s1
InChIKeyCLUKIGDGQITKEF-WIEQDCTASA-N
XLogP3.44
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid with MolForge

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Related Compounds

tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate
CID 135067265
tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate
CID 71560839
tert-butyl (1S,3R,5S,6R)-3-methyl-7-oxo-1-(2-oxoethyl)-5-trimethylsilyloxy-11-azaspiro[5.8]tetradecane-11-carboxylate
CID 71559459
tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
CID 135025003
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
methylcyclohexane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 142873744
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid
CID 177337580
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate
CID 124523450
tert-butyl (5R)-1-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate
CID 124518584
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl azetidine-1-carboxylate iodide
CID 86693715

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid?
The IUPAC name of 2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid (CID 45113086) is 2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid is C[C@H]1CC(=O)[C@@]2(CCCN(C(=O)OC(C)(C)C)CCCC2=O)[C@H](CC(=O)O)C1.
What is the InChIKey of 2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid?
The InChIKey is CLUKIGDGQITKEF-WIEQDCTASA-N. The full InChI is InChI=1S/C21H33NO6/c1-14-11-15(13-18(25)26)21(17(24)12-14)8-6-10-22(9-5-7-16(21)23)19(27)28-20(2,3)4/h14-15H,5-13H2,1-4H3,(H,25,26)/t14-,15+,21+/m1/s1.
What are the key properties of 2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid?
2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid has a molecular weight of 395.50 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,6S)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dioxo-11-azaspiro[5.8]tetradecan-1-yl]acetic acid is sourced from PubChem (CID 45113086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).