3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid

C15H24N2O6 — CID 156692159

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)C(=O)N1C2CCC1COC2
InChIInChI=1S/C15H24N2O6/c1-15(2,3)23-14(21)16-11(6-12(18)19)13(20)17-9-4-5-10(17)8-22-7-9/h9-11H,4-8H2,1-3H3,(H,16,21)(H,18,19)
InChIKeyNYNPKALNFADOKN-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.74
Rot. Bonds4

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid (PubChem CID 156692159) has the molecular formula C15H24N2O6 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid
PubChem CID156692159
Molecular FormulaC15H24N2O6
Molecular Weight328.37 g/mol
Exact Mass328.16
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)C(=O)N1C2CCC1COC2
InChIInChI=1S/C15H24N2O6/c1-15(2,3)23-14(21)16-11(6-12(18)19)13(20)17-9-4-5-10(17)8-22-7-9/h9-11H,4-8H2,1-3H3,(H,16,21)(H,18,19)
InChIKeyNYNPKALNFADOKN-UHFFFAOYSA-N
XLogP0.74
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-5-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 165163536
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
4-[4-(2-aminoacetyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 176682010
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289
(3S)-4-[[3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 175887824
(2S,5R)-5-ethenyl-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]pyrrolidine-2-carboxylic acid
CID 176805842
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 15200226
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
tert-butyl N-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 146394343
tert-butyl N-[(3S)-1-(oxetan-3-yl)pyrrolidin-3-yl]carbamate
CID 56604508
(1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 170010322

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid (CID 156692159) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)C(=O)N1C2CCC1COC2.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid?
The InChIKey is NYNPKALNFADOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O6/c1-15(2,3)23-14(21)16-11(6-12(18)19)13(20)17-9-4-5-10(17)8-22-7-9/h9-11H,4-8H2,1-3H3,(H,16,21)(H,18,19).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid has a molecular weight of 328.37 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-oxobutanoic acid is sourced from PubChem (CID 156692159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).