6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid

C19H31N3O7 — CID 76757085

IUPAC6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid
SMILESCOC(=O)NC(C(=O)N1CC2(CC1C(=O)O)CN(C(=O)OC(C)(C)C)C2)C(C)C
InChIInChI=1S/C19H31N3O7/c1-11(2)13(20-16(26)28-6)14(23)22-10-19(7-12(22)15(24)25)8-21(9-19)17(27)29-18(3,4)5/h11-13H,7-10H2,1-6H3,(H,20,26)(H,24,25)
InChIKeyIHQPWHIHQNPLBU-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.29
Rot. Bonds4

About 6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid

6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid (PubChem CID 76757085) has the molecular formula C19H31N3O7 and a molecular weight of 413.47 g/mol. Its IUPAC name is 6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid.

Molecular Properties

Compound Name6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid
PubChem CID76757085
Molecular FormulaC19H31N3O7
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC Name6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid
SMILESCOC(=O)NC(C(=O)N1CC2(CC1C(=O)O)CN(C(=O)OC(C)(C)C)C2)C(C)C
InChIInChI=1S/C19H31N3O7/c1-11(2)13(20-16(26)28-6)14(23)22-10-19(7-12(22)15(24)25)8-21(9-19)17(27)29-18(3,4)5/h11-13H,7-10H2,1-6H3,(H,20,26)(H,24,25)
InChIKeyIHQPWHIHQNPLBU-UHFFFAOYSA-N
XLogP1.29
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid with MolForge

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Related Compounds

5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 167481926
CID 23435303
CID 23435303
(4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 10830416
(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 87271025
(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67106735
1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 66620290
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
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
tert-butyl N-[(2S)-1-(3-hydroxy-3-methylazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774387
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid
CID 123339892

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid?
The IUPAC name of 6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid (CID 76757085) is 6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid.
What is the SMILES notation for 6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid?
The canonical SMILES for 6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid is COC(=O)NC(C(=O)N1CC2(CC1C(=O)O)CN(C(=O)OC(C)(C)C)C2)C(C)C.
What is the InChIKey of 6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid?
The InChIKey is IHQPWHIHQNPLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O7/c1-11(2)13(20-16(26)28-6)14(23)22-10-19(7-12(22)15(24)25)8-21(9-19)17(27)29-18(3,4)5/h11-13H,7-10H2,1-6H3,(H,20,26)(H,24,25).
What are the key properties of 6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid?
6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid is sourced from PubChem (CID 76757085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).