2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid

C22H33BBrNO4 — CID 162700305

IUPAC2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCC(C2CCCc3c(Br)cccc32)CC1
InChIInChI=1S/C22H33BBrNO4/c24-20-8-4-6-18-17(5-3-7-19(18)20)15-9-11-16(12-10-15)22(25,21(26)27)13-1-2-14-23(28)29/h4,6,8,15-17,28-29H,1-3,5,7,9-14,25H2,(H,26,27)
InChIKeyDXIYKGPDADVSBE-UHFFFAOYSA-N
MW466.23 g/mol
LogP4.10
Rot. Bonds8

About 2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid

2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid (PubChem CID 162700305) has the molecular formula C22H33BBrNO4 and a molecular weight of 466.23 g/mol. Its IUPAC name is 2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid
PubChem CID162700305
Molecular FormulaC22H33BBrNO4
Molecular Weight466.23 g/mol
Exact Mass465.17
IUPAC Name2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCC(C2CCCc3c(Br)cccc32)CC1
InChIInChI=1S/C22H33BBrNO4/c24-20-8-4-6-18-17(5-3-7-19(18)20)15-9-11-16(12-10-15)22(25,21(26)27)13-1-2-14-23(28)29/h4,6,8,15-17,28-29H,1-3,5,7,9-14,25H2,(H,26,27)
InChIKeyDXIYKGPDADVSBE-UHFFFAOYSA-N
XLogP4.10
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.23
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid (CID 162700305) is 2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid is NC(CCCCB(O)O)(C(=O)O)C1CCC(C2CCCc3c(Br)cccc32)CC1.
What is the InChIKey of 2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid?
The InChIKey is DXIYKGPDADVSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BBrNO4/c24-20-8-4-6-18-17(5-3-7-19(18)20)15-9-11-16(12-10-15)22(25,21(26)27)13-1-2-14-23(28)29/h4,6,8,15-17,28-29H,1-3,5,7,9-14,25H2,(H,26,27).
What are the key properties of 2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid?
2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid has a molecular weight of 466.23 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[4-(5-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)cyclohexyl]hexanoic acid is sourced from PubChem (CID 162700305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).