2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid

C18H20F3N3O5 — CID 54721178

IUPAC2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid
SMILESCC(C)(C)CCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C18H20F3N3O5/c1-17(2,3)6-7-24-14-9(4-5-10(23-14)18(19,20)21)13(27)12(16(24)29)15(28)22-8-11(25)26/h4-5,27H,6-8H2,1-3H3,(H,22,28)(H,25,26)
InChIKeyKBSZFSOZOGBYQP-UHFFFAOYSA-N
MW415.37 g/mol
LogP2.37
Rot. Bonds5

About 2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid

2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid (PubChem CID 54721178) has the molecular formula C18H20F3N3O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is 2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid
PubChem CID54721178
Molecular FormulaC18H20F3N3O5
Molecular Weight415.37 g/mol
Exact Mass415.14
IUPAC Name2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid
SMILESCC(C)(C)CCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2ccc(C(F)(F)F)nc21
InChIInChI=1S/C18H20F3N3O5/c1-17(2,3)6-7-24-14-9(4-5-10(23-14)18(19,20)21)13(27)12(16(24)29)15(28)22-8-11(25)26/h4-5,27H,6-8H2,1-3H3,(H,22,28)(H,25,26)
InChIKeyKBSZFSOZOGBYQP-UHFFFAOYSA-N
XLogP2.37
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid
CID 54751436
2-[(4-hydroxy-1-methyl-2-oxo-7-thiophen-2-yl-1,8-naphthyridine-3-carbonyl)amino]acetic acid
CID 54739162
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700
2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685209
2-[[4-hydroxy-2-oxo-1-(2,2,2-trifluoroethoxy)quinoline-3-carbonyl]amino]acetic acid
CID 118451781
2-[[1-(2-cyclopropylethyl)-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685224
2-[(5-hydroxy-8-methyl-7-oxo-2-phenylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetic acid
CID 54741099
2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747832
6-(carboxymethylcarbamoyl)-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
CID 54741065
2-[(6-cyano-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 59340046
2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid
CID 67460536
2-[[1-(2-cyclohexylethyl)-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685207

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid (CID 54721178) is 2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid is CC(C)(C)CCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2ccc(C(F)(F)F)nc21.
What is the InChIKey of 2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The InChIKey is KBSZFSOZOGBYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O5/c1-17(2,3)6-7-24-14-9(4-5-10(23-14)18(19,20)21)13(27)12(16(24)29)15(28)22-8-11(25)26/h4-5,27H,6-8H2,1-3H3,(H,22,28)(H,25,26).
What are the key properties of 2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid has a molecular weight of 415.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54721178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).