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

C20H20ClN3O6 — CID 118176976

IUPAC2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
SMILESCC1(C)CC(O)=C(C(=O)NCC(=O)O)C(=O)N1Cc1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H20ClN3O6/c1-20(2)8-15(25)17(18(28)22-9-16(26)27)19(29)24(20)10-13-7-14(23-30-13)11-3-5-12(21)6-4-11/h3-7,25H,8-10H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyWRHMRLNAKJADCY-UHFFFAOYSA-N
MW433.85 g/mol
LogP2.52
Rot. Bonds6

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

2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid (PubChem CID 118176976) has the molecular formula C20H20ClN3O6 and a molecular weight of 433.85 g/mol. Its IUPAC name is 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
PubChem CID118176976
Molecular FormulaC20H20ClN3O6
Molecular Weight433.85 g/mol
Exact Mass433.10
IUPAC Name2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
SMILESCC1(C)CC(O)=C(C(=O)NCC(=O)O)C(=O)N1Cc1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H20ClN3O6/c1-20(2)8-15(25)17(18(28)22-9-16(26)27)19(29)24(20)10-13-7-14(23-30-13)11-3-5-12(21)6-4-11/h3-7,25H,8-10H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyWRHMRLNAKJADCY-UHFFFAOYSA-N
XLogP2.52
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118177039
2-[[4-hydroxy-6-oxo-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176815
2-[[1-[(4-cyclopropylphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176968
2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176927
2-[[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-6,6-dimethyl-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123207171
methyl 2-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]acetate
CID 131857629
2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
CID 118176898
methyl (2S,4S)-1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 99706083
2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid
CID 118177044
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylcarbamoyl]-3-methylbutanoic acid
CID 167935125
2-[[4-hydroxy-6-oxo-1-[[4-(4-phenylphenyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177165
3-(4-chlorophenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazole
CID 94700421

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid (CID 118176976) is 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid is CC1(C)CC(O)=C(C(=O)NCC(=O)O)C(=O)N1Cc1cc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?
The InChIKey is WRHMRLNAKJADCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O6/c1-20(2)8-15(25)17(18(28)22-9-16(26)27)19(29)24(20)10-13-7-14(23-30-13)11-3-5-12(21)6-4-11/h3-7,25H,8-10H2,1-2H3,(H,22,28)(H,26,27).
What are the key properties of 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid?
2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid has a molecular weight of 433.85 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).