4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid

C16H20N2O3 — CID 114411783

IUPAC4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)N1CC=CCC1)c1ccccc1
InChIInChI=1S/C16H20N2O3/c19-15(20)10-9-14(13-7-3-1-4-8-13)17-16(21)18-11-5-2-6-12-18/h1-5,7-8,14H,6,9-12H2,(H,17,21)(H,19,20)
InChIKeyQQHPXUBHMNHIBR-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.56
Rot. Bonds5

About 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid

4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid (PubChem CID 114411783) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid
PubChem CID114411783
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)N1CC=CCC1)c1ccccc1
InChIInChI=1S/C16H20N2O3/c19-15(20)10-9-14(13-7-3-1-4-8-13)17-16(21)18-11-5-2-6-12-18/h1-5,7-8,14H,6,9-12H2,(H,17,21)(H,19,20)
InChIKeyQQHPXUBHMNHIBR-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 446054
3-Acetamido-3-phenylpropanoic acid
CID 3480882
Iofolastat
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Iofolastat (123I)
CID 25194767
(2S)-2-[[(1S)-5-[acetyl(benzyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 118706014
2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic Acid
CID 4314943
N-(azepan-1-ylcarbonyl)-L-phenylalanine
CID 941740
(S)-2-(3-Benzyl-ureido)-3-phenyl-propionic acid methyl ester
CID 1996476
3-Phenyl-3-phenylacetylamino-propionic acid
CID 3102733
3-(2,2-Dimethyl-propionylamino)-3-phenyl-propionic acid
CID 3677278
2-(Benzylcarbamoyl)cyclohexane-1-carboxylic acid
CID 2841812
2-(Carbamoylamino)-3-phenylpropanoic acid
CID 2999670

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid?
The IUPAC name of 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid (CID 114411783) is 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid?
The canonical SMILES for 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid is O=C(O)CCC(NC(=O)N1CC=CCC1)c1ccccc1.
What is the InChIKey of 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid?
The InChIKey is QQHPXUBHMNHIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15(20)10-9-14(13-7-3-1-4-8-13)17-16(21)18-11-5-2-6-12-18/h1-5,7-8,14H,6,9-12H2,(H,17,21)(H,19,20).
What are the key properties of 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid?
4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dihydro-2H-pyridine-1-carbonylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 114411783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).