5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid

C14H24N2O4 — CID 104686686

IUPAC5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)N1C2CCC1CC(O)C2)C(=O)O
InChIInChI=1S/C14H24N2O4/c1-9(13(18)19)3-2-6-15-14(20)16-10-4-5-11(16)8-12(17)7-10/h9-12,17H,2-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyOHPQMPNTGMWSLG-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.18
Rot. Bonds5

About 5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid

5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid (PubChem CID 104686686) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid
PubChem CID104686686
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)N1C2CCC1CC(O)C2)C(=O)O
InChIInChI=1S/C14H24N2O4/c1-9(13(18)19)3-2-6-15-14(20)16-10-4-5-11(16)8-12(17)7-10/h9-12,17H,2-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyOHPQMPNTGMWSLG-UHFFFAOYSA-N
XLogP1.18
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid (CID 104686686) is 5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid is CC(CCCNC(=O)N1C2CCC1CC(O)C2)C(=O)O.
What is the InChIKey of 5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid?
The InChIKey is OHPQMPNTGMWSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-9(13(18)19)3-2-6-15-14(20)16-10-4-5-11(16)8-12(17)7-10/h9-12,17H,2-8H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid?
5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid has a molecular weight of 284.36 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 104686686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).