4-carbamimidoyl-5-methylhexanoic acid

C8H16N2O2 — CID 141366618

IUPAC4-carbamimidoyl-5-methylhexanoic acid
SMILES[H]/N=C(\N)C(CCC(=O)O)C(C)C
InChIInChI=1S/C8H16N2O2/c1-5(2)6(8(9)10)3-4-7(11)12/h5-6H,3-4H2,1-2H3,(H3,9,10)(H,11,12)
InChIKeyXZLBAWHXMWMNOO-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.06
Rot. Bonds5

About 4-carbamimidoyl-5-methylhexanoic acid

4-carbamimidoyl-5-methylhexanoic acid (PubChem CID 141366618) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-carbamimidoyl-5-methylhexanoic acid.

Molecular Properties

Compound Name4-carbamimidoyl-5-methylhexanoic acid
PubChem CID141366618
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name4-carbamimidoyl-5-methylhexanoic acid
SMILES[H]/N=C(\N)C(CCC(=O)O)C(C)C
InChIInChI=1S/C8H16N2O2/c1-5(2)6(8(9)10)3-4-7(11)12/h5-6H,3-4H2,1-2H3,(H3,9,10)(H,11,12)
InChIKeyXZLBAWHXMWMNOO-UHFFFAOYSA-N
XLogP1.06
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-carbamimidoyl-5-methylhexanoic acid?
The IUPAC name of 4-carbamimidoyl-5-methylhexanoic acid (CID 141366618) is 4-carbamimidoyl-5-methylhexanoic acid.
What is the SMILES notation for 4-carbamimidoyl-5-methylhexanoic acid?
The canonical SMILES for 4-carbamimidoyl-5-methylhexanoic acid is [H]/N=C(\N)C(CCC(=O)O)C(C)C.
What is the InChIKey of 4-carbamimidoyl-5-methylhexanoic acid?
The InChIKey is XZLBAWHXMWMNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-5(2)6(8(9)10)3-4-7(11)12/h5-6H,3-4H2,1-2H3,(H3,9,10)(H,11,12).
What are the key properties of 4-carbamimidoyl-5-methylhexanoic acid?
4-carbamimidoyl-5-methylhexanoic acid has a molecular weight of 172.23 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-5-methylhexanoic acid is sourced from PubChem (CID 141366618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).