3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

C20H36N2O6 — CID 150743195

IUPAC3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)[C@H](NCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O6/c1-13(2)14(15(23)27-18(3,4)5)21-10-9-20(16(24)25)11-22(12-20)17(26)28-19(6,7)8/h13-14,21H,9-12H2,1-8H3,(H,24,25)/t14-/m0/s1
InChIKeyJUHGHVNYKOFHMY-AWEZNQCLSA-N
MW400.52 g/mol
LogP2.65
Rot. Bonds7

About 3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 150743195) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
PubChem CID150743195
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Name3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)[C@H](NCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O6/c1-13(2)14(15(23)27-18(3,4)5)21-10-9-20(16(24)25)11-22(12-20)17(26)28-19(6,7)8/h13-14,21H,9-12H2,1-8H3,(H,24,25)/t14-/m0/s1
InChIKeyJUHGHVNYKOFHMY-AWEZNQCLSA-N
XLogP2.65
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

3-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 165495259
lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 175971586
3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 155822655
tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate
CID 21309732
2-[3-(3-methylbutan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142076
tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate
CID 135032032
3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79426039
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
5-(2-aminoethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 167721155
3-(2-hydroxypropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 132594000
3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 63132149
3-(2-cyclopropylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79425073

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 150743195) is 3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is CC(C)[C@H](NCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The InChIKey is JUHGHVNYKOFHMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-13(2)14(15(23)27-18(3,4)5)21-10-9-20(16(24)25)11-22(12-20)17(26)28-19(6,7)8/h13-14,21H,9-12H2,1-8H3,(H,24,25)/t14-/m0/s1.
What are the key properties of 3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 400.52 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 150743195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).