4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid

C14H24N2O3 — CID 114412020

IUPAC4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid
SMILESCC1=CCN(C(=O)N(CCCC(=O)O)C(C)C)CC1
InChIInChI=1S/C14H24N2O3/c1-11(2)16(8-4-5-13(17)18)14(19)15-9-6-12(3)7-10-15/h6,11H,4-5,7-10H2,1-3H3,(H,17,18)
InChIKeyHKMAWKAGMPVFHL-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.33
Rot. Bonds5

About 4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid

4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid (PubChem CID 114412020) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid
PubChem CID114412020
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid
SMILESCC1=CCN(C(=O)N(CCCC(=O)O)C(C)C)CC1
InChIInChI=1S/C14H24N2O3/c1-11(2)16(8-4-5-13(17)18)14(19)15-9-6-12(3)7-10-15/h6,11H,4-5,7-10H2,1-3H3,(H,17,18)
InChIKeyHKMAWKAGMPVFHL-UHFFFAOYSA-N
XLogP2.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid (CID 114412020) is 4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid is CC1=CCN(C(=O)N(CCCC(=O)O)C(C)C)CC1.
What is the InChIKey of 4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid?
The InChIKey is HKMAWKAGMPVFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-11(2)16(8-4-5-13(17)18)14(19)15-9-6-12(3)7-10-15/h6,11H,4-5,7-10H2,1-3H3,(H,17,18).
What are the key properties of 4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid?
4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid has a molecular weight of 268.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 114412020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).