3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid

C16H19N3O2 — CID 117459668

IUPAC3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid
SMILESNCC(C(=O)O)c1cccc2c3c([nH]c12)N1CCC3CC1
InChIInChI=1S/C16H19N3O2/c17-8-12(16(20)21)10-2-1-3-11-13-9-4-6-19(7-5-9)15(13)18-14(10)11/h1-3,9,12,18H,4-8,17H2,(H,20,21)
InChIKeyBXTRBPUJHUGTPD-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.99
Rot. Bonds3

About 3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid

3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid (PubChem CID 117459668) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid
PubChem CID117459668
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid
SMILESNCC(C(=O)O)c1cccc2c3c([nH]c12)N1CCC3CC1
InChIInChI=1S/C16H19N3O2/c17-8-12(16(20)21)10-2-1-3-11-13-9-4-6-19(7-5-9)15(13)18-14(10)11/h1-3,9,12,18H,4-8,17H2,(H,20,21)
InChIKeyBXTRBPUJHUGTPD-UHFFFAOYSA-N
XLogP1.99
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid?
The IUPAC name of 3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid (CID 117459668) is 3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid is NCC(C(=O)O)c1cccc2c3c([nH]c12)N1CCC3CC1.
What is the InChIKey of 3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid?
The InChIKey is BXTRBPUJHUGTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c17-8-12(16(20)21)10-2-1-3-11-13-9-4-6-19(7-5-9)15(13)18-14(10)11/h1-3,9,12,18H,4-8,17H2,(H,20,21).
What are the key properties of 3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid?
3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid has a molecular weight of 285.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)propanoic acid is sourced from PubChem (CID 117459668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).