3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid

C22H30N2O4 — CID 155509269

IUPAC3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid
SMILESCc1cc(C)cc(CC(=O)NC[C@H]2[C@H]3CN(CCC(=O)O)C[C@]34CC[C@H]2O4)c1
InChIInChI=1S/C22H30N2O4/c1-14-7-15(2)9-16(8-14)10-20(25)23-11-17-18-12-24(6-4-21(26)27)13-22(18)5-3-19(17)28-22/h7-9,17-19H,3-6,10-13H2,1-2H3,(H,23,25)(H,26,27)/t17-,18+,19+,22+/m0/s1
InChIKeyZSBBSHBYFIUSLJ-JZJXAQOMSA-N
MW386.49 g/mol
LogP1.92
Rot. Bonds7

About 3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid

3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid (PubChem CID 155509269) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid
PubChem CID155509269
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid
SMILESCc1cc(C)cc(CC(=O)NC[C@H]2[C@H]3CN(CCC(=O)O)C[C@]34CC[C@H]2O4)c1
InChIInChI=1S/C22H30N2O4/c1-14-7-15(2)9-16(8-14)10-20(25)23-11-17-18-12-24(6-4-21(26)27)13-22(18)5-3-19(17)28-22/h7-9,17-19H,3-6,10-13H2,1-2H3,(H,23,25)(H,26,27)/t17-,18+,19+,22+/m0/s1
InChIKeyZSBBSHBYFIUSLJ-JZJXAQOMSA-N
XLogP1.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid?
The IUPAC name of 3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid (CID 155509269) is 3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid?
The canonical SMILES for 3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid is Cc1cc(C)cc(CC(=O)NC[C@H]2[C@H]3CN(CCC(=O)O)C[C@]34CC[C@H]2O4)c1.
What is the InChIKey of 3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid?
The InChIKey is ZSBBSHBYFIUSLJ-JZJXAQOMSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-14-7-15(2)9-16(8-14)10-20(25)23-11-17-18-12-24(6-4-21(26)27)13-22(18)5-3-19(17)28-22/h7-9,17-19H,3-6,10-13H2,1-2H3,(H,23,25)(H,26,27)/t17-,18+,19+,22+/m0/s1.
What are the key properties of 3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid?
3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid has a molecular weight of 386.49 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid is sourced from PubChem (CID 155509269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).