4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid

C19H27N3O3 — CID 122027923

IUPAC4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)NCCN1CC=CCC1
InChIInChI=1S/C19H27N3O3/c23-18(24)10-9-17(15-16-7-3-1-4-8-16)21-19(25)20-11-14-22-12-5-2-6-13-22/h1-5,7-8,17H,6,9-15H2,(H,23,24)(H2,20,21,25)
InChIKeyGJGDVSMRUPNYTL-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.02
Rot. Bonds9

About 4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid

4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid (PubChem CID 122027923) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid
PubChem CID122027923
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)NCCN1CC=CCC1
InChIInChI=1S/C19H27N3O3/c23-18(24)10-9-17(15-16-7-3-1-4-8-16)21-19(25)20-11-14-22-12-5-2-6-13-22/h1-5,7-8,17H,6,9-15H2,(H,23,24)(H2,20,21,25)
InChIKeyGJGDVSMRUPNYTL-UHFFFAOYSA-N
XLogP2.02
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,5-dioxoimidazolidin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122002067
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
4-(4-methylpent-3-enylcarbamoylamino)-5-phenylpentanoic acid
CID 122011533
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
4-[(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122011673
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
4-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122001001
4-[(1-acetylpiperidin-4-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122001047
4-[2-(4-acetamidophenyl)ethylcarbamoylamino]-5-phenylpentanoic acid
CID 122000813
4-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122010016

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid (CID 122027923) is 4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)NCCN1CC=CCC1.
What is the InChIKey of 4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid?
The InChIKey is GJGDVSMRUPNYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-18(24)10-9-17(15-16-7-3-1-4-8-16)21-19(25)20-11-14-22-12-5-2-6-13-22/h1-5,7-8,17H,6,9-15H2,(H,23,24)(H2,20,21,25).
What are the key properties of 4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid?
4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid has a molecular weight of 345.44 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,6-dihydro-2H-pyridin-1-yl)ethylcarbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122027923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).