2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C16H18N2O5 — CID 118176811

IUPAC2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCc1ccc(CN2CCC(O)=C(C(=O)NCC(=O)O)C2=O)cc1
InChIInChI=1S/C16H18N2O5/c1-10-2-4-11(5-3-10)9-18-7-6-12(19)14(16(18)23)15(22)17-8-13(20)21/h2-5,19H,6-9H2,1H3,(H,17,22)(H,20,21)
InChIKeyPCJCSZBUTIRWOQ-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.74
Rot. Bonds5

About 2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118176811) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID118176811
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCc1ccc(CN2CCC(O)=C(C(=O)NCC(=O)O)C2=O)cc1
InChIInChI=1S/C16H18N2O5/c1-10-2-4-11(5-3-10)9-18-7-6-12(19)14(16(18)23)15(22)17-8-13(20)21/h2-5,19H,6-9H2,1H3,(H,17,22)(H,20,21)
InChIKeyPCJCSZBUTIRWOQ-UHFFFAOYSA-N
XLogP0.74
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118176811) is 2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is Cc1ccc(CN2CCC(O)=C(C(=O)NCC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is PCJCSZBUTIRWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-10-2-4-11(5-3-10)9-18-7-6-12(19)14(16(18)23)15(22)17-8-13(20)21/h2-5,19H,6-9H2,1H3,(H,17,22)(H,20,21).
What are the key properties of 2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 318.33 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-[(4-methylphenyl)methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).