5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid

C12H20N2O3 — CID 123917731

IUPAC5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCC(C)C(N)C(=O)N1CC2(CC2)CC1C(=O)O
InChIInChI=1S/C12H20N2O3/c1-7(2)9(13)10(15)14-6-12(3-4-12)5-8(14)11(16)17/h7-9H,3-6,13H2,1-2H3,(H,16,17)
InChIKeyKTLJIZCZQRZKJL-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.44
Rot. Bonds3

About 5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid

5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid (PubChem CID 123917731) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid.

Molecular Properties

Compound Name5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
PubChem CID123917731
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
SMILESCC(C)C(N)C(=O)N1CC2(CC2)CC1C(=O)O
InChIInChI=1S/C12H20N2O3/c1-7(2)9(13)10(15)14-6-12(3-4-12)5-8(14)11(16)17/h7-9H,3-6,13H2,1-2H3,(H,16,17)
InChIKeyKTLJIZCZQRZKJL-UHFFFAOYSA-N
XLogP0.44
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-amino-2-phenylacetyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 123537265
5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 12919066
(6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 167481926
1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid
CID 64562703
7-[(2S)-2-aminopropanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 57222065
2,2-difluoro-6-(2-formamido-3-methylbutanoyl)-6-azaspiro[3.4]octane-7-carboxylic acid
CID 123339892
2,8-diazaspiro[4.5]decane-2,3,8-tricarboxylic acid
CID 91500214
5-fluoro-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 167180309
tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158632210
(2S)-2-amino-1-[(5R,8R)-8-amino-2-azaspiro[4.4]nonan-2-yl]-3-methylbutan-1-one
CID 98083841
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-4,4-difluoropyrrolidine-2-carbonitrile
CID 154590815

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid?
The IUPAC name of 5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid (CID 123917731) is 5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid.
What is the SMILES notation for 5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid?
The canonical SMILES for 5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid is CC(C)C(N)C(=O)N1CC2(CC2)CC1C(=O)O.
What is the InChIKey of 5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid?
The InChIKey is KTLJIZCZQRZKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-7(2)9(13)10(15)14-6-12(3-4-12)5-8(14)11(16)17/h7-9H,3-6,13H2,1-2H3,(H,16,17).
What are the key properties of 5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid?
5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid is sourced from PubChem (CID 123917731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).