2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid

C16H20N2O3 — CID 106315741

IUPAC2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid
SMILESCC1=CCCN(C(=O)NC(Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C16H20N2O3/c1-12-6-5-9-18(11-12)16(21)17-14(15(19)20)10-13-7-3-2-4-8-13/h2-4,6-8,14H,5,9-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyYQTLIQUBQUWPOC-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.04
Rot. Bonds4

About 2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid

2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 106315741) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID106315741
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid
SMILESCC1=CCCN(C(=O)NC(Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C16H20N2O3/c1-12-6-5-9-18(11-12)16(21)17-14(15(19)20)10-13-7-3-2-4-8-13/h2-4,6-8,14H,5,9-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyYQTLIQUBQUWPOC-UHFFFAOYSA-N
XLogP2.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.04
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

(2R)-3-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 106315919
(2S)-4-hydroxy-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
CID 106316101
(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968
(2R)-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-2-phenylacetic acid
CID 106315869
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 4869509
(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 120782370
(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-aminopentanoic acid;(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoic acid
CID 18631423
2-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]pentanoic acid
CID 106315791
2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid
CID 167984088

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid (CID 106315741) is 2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid is CC1=CCCN(C(=O)NC(Cc2ccccc2)C(=O)O)C1.
What is the InChIKey of 2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is YQTLIQUBQUWPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12-6-5-9-18(11-12)16(21)17-14(15(19)20)10-13-7-3-2-4-8-13/h2-4,6-8,14H,5,9-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid?
2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 106315741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).