2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid

C17H21N3O2 — CID 117482343

IUPAC2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid
SMILESCn1c2c(c3cccc(CC(N)C(=O)O)c31)C1CCN2CC1
InChIInChI=1S/C17H21N3O2/c1-19-15-11(9-13(18)17(21)22)3-2-4-12(15)14-10-5-7-20(8-6-10)16(14)19/h2-4,10,13H,5-9,18H2,1H3,(H,21,22)
InChIKeyLIJPVFGVEDOQHZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.83
Rot. Bonds3

About 2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid

2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid (PubChem CID 117482343) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid
PubChem CID117482343
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid
SMILESCn1c2c(c3cccc(CC(N)C(=O)O)c31)C1CCN2CC1
InChIInChI=1S/C17H21N3O2/c1-19-15-11(9-13(18)17(21)22)3-2-4-12(15)14-10-5-7-20(8-6-10)16(14)19/h2-4,10,13H,5-9,18H2,1H3,(H,21,22)
InChIKeyLIJPVFGVEDOQHZ-UHFFFAOYSA-N
XLogP1.83
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid?
The IUPAC name of 2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid (CID 117482343) is 2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid is Cn1c2c(c3cccc(CC(N)C(=O)O)c31)C1CCN2CC1.
What is the InChIKey of 2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid?
The InChIKey is LIJPVFGVEDOQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19-15-11(9-13(18)17(21)22)3-2-4-12(15)14-10-5-7-20(8-6-10)16(14)19/h2-4,10,13H,5-9,18H2,1H3,(H,21,22).
What are the key properties of 2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid?
2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid has a molecular weight of 299.37 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-7-yl)propanoic acid is sourced from PubChem (CID 117482343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).