2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid

C15H20N2O4 — CID 90875925

IUPAC2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid
SMILESNC(CCCCn1c(O)c2c(c1O)C1C=CC2C1)C(=O)O
InChIInChI=1S/C15H20N2O4/c16-10(15(20)21)3-1-2-6-17-13(18)11-8-4-5-9(7-8)12(11)14(17)19/h4-5,8-10,18-19H,1-3,6-7,16H2,(H,20,21)
InChIKeyYYQBYQTWNCVZOT-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.62
Rot. Bonds6

About 2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid

2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid (PubChem CID 90875925) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid.

Molecular Properties

Compound Name2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid
PubChem CID90875925
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid
SMILESNC(CCCCn1c(O)c2c(c1O)C1C=CC2C1)C(=O)O
InChIInChI=1S/C15H20N2O4/c16-10(15(20)21)3-1-2-6-17-13(18)11-8-4-5-9(7-8)12(11)14(17)19/h4-5,8-10,18-19H,1-3,6-7,16H2,(H,20,21)
InChIKeyYYQBYQTWNCVZOT-UHFFFAOYSA-N
XLogP1.62
TPSA108.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid
CID 123433461
4-Octan-3-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53714096
4-(2-Ethylhexyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53715431
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)hexanoic acid
CID 53729526
4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53751710
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53786577
4-Hepta-1,6-dien-4-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53835179
4-(1-Cyclohexylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53878001
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl-trimethylazanium
CID 53880898
4-(6-Hydroxyhexa-1,4-dien-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53882726
4-(4-Methylpent-4-en-2-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53886569
4-(2-Methylpenta-1,4-dien-3-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53904719

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid?
The IUPAC name of 2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid (CID 90875925) is 2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid.
What is the SMILES notation for 2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid?
The canonical SMILES for 2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid is NC(CCCCn1c(O)c2c(c1O)C1C=CC2C1)C(=O)O.
What is the InChIKey of 2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid?
The InChIKey is YYQBYQTWNCVZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c16-10(15(20)21)3-1-2-6-17-13(18)11-8-4-5-9(7-8)12(11)14(17)19/h4-5,8-10,18-19H,1-3,6-7,16H2,(H,20,21).
What are the key properties of 2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid?
2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexanoic acid is sourced from PubChem (CID 90875925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).