2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid

C18H21ClN2O6 — CID 118176959

IUPAC2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
SMILESCOc1ccc(CN2C(=O)C(C(=O)NCC(=O)O)=C(O)CC2(C)C)cc1Cl
InChIInChI=1S/C18H21ClN2O6/c1-18(2)7-12(22)15(16(25)20-8-14(23)24)17(26)21(18)9-10-4-5-13(27-3)11(19)6-10/h4-6,22H,7-9H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyOMGHGAUPQYASEQ-UHFFFAOYSA-N
MW396.83 g/mol
LogP1.87
Rot. Bonds6

About 2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid

2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid (PubChem CID 118176959) has the molecular formula C18H21ClN2O6 and a molecular weight of 396.83 g/mol. Its IUPAC name is 2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
PubChem CID118176959
Molecular FormulaC18H21ClN2O6
Molecular Weight396.83 g/mol
Exact Mass396.11
IUPAC Name2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
SMILESCOc1ccc(CN2C(=O)C(C(=O)NCC(=O)O)=C(O)CC2(C)C)cc1Cl
InChIInChI=1S/C18H21ClN2O6/c1-18(2)7-12(22)15(16(25)20-8-14(23)24)17(26)21(18)9-10-4-5-13(27-3)11(19)6-10/h4-6,22H,7-9H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyOMGHGAUPQYASEQ-UHFFFAOYSA-N
XLogP1.87
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-[(4-cyclopropylphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176968
2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
CID 118176887
2-[[4-hydroxy-1-[[4-(3-methoxyphenyl)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177177
2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 118113220
2-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 110767026
3-[(3-chloro-4-methoxyphenyl)methylamino]-3-oxopropanoic acid
CID 115163377
2-[[4-hydroxy-6-oxo-1-[[4-(4-phenylphenyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177165
2-(3-chloro-4-methoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 96662357
4-[[(3-chloro-4-methoxybenzoyl)amino]methyl]benzoic acid
CID 17171911
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid
CID 123396657
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid (CID 118176959) is 2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid is COc1ccc(CN2C(=O)C(C(=O)NCC(=O)O)=C(O)CC2(C)C)cc1Cl.
What is the InChIKey of 2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?
The InChIKey is OMGHGAUPQYASEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O6/c1-18(2)7-12(22)15(16(25)20-8-14(23)24)17(26)21(18)9-10-4-5-13(27-3)11(19)6-10/h4-6,22H,7-9H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?
2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid has a molecular weight of 396.83 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).