(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid

C21H18F3N3O5 — CID 54749339

IUPAC(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1c(O)c2cccnc2n(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O
InChIInChI=1S/C21H18F3N3O5/c1-2-14(20(31)32)26-18(29)15-16(28)13-4-3-9-25-17(13)27(19(15)30)10-11-5-7-12(8-6-11)21(22,23)24/h3-9,14,28H,2,10H2,1H3,(H,26,29)(H,31,32)/t14-/m0/s1
InChIKeyLTBDWRFYURZAEL-AWEZNQCLSA-N
MW449.39 g/mol
LogP2.76
Rot. Bonds6

About (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid

(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid (PubChem CID 54749339) has the molecular formula C21H18F3N3O5 and a molecular weight of 449.39 g/mol. Its IUPAC name is (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid
PubChem CID54749339
Molecular FormulaC21H18F3N3O5
Molecular Weight449.39 g/mol
Exact Mass449.12
IUPAC Name(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1c(O)c2cccnc2n(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O
InChIInChI=1S/C21H18F3N3O5/c1-2-14(20(31)32)26-18(29)15-16(28)13-4-3-9-25-17(13)27(19(15)30)10-11-5-7-12(8-6-11)21(22,23)24/h3-9,14,28H,2,10H2,1H3,(H,26,29)(H,31,32)/t14-/m0/s1
InChIKeyLTBDWRFYURZAEL-AWEZNQCLSA-N
XLogP2.76
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid (CID 54749339) is (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid is CC[C@H](NC(=O)c1c(O)c2cccnc2n(Cc2ccc(C(F)(F)F)cc2)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid?
The InChIKey is LTBDWRFYURZAEL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18F3N3O5/c1-2-14(20(31)32)26-18(29)15-16(28)13-4-3-9-25-17(13)27(19(15)30)10-11-5-7-12(8-6-11)21(22,23)24/h3-9,14,28H,2,10H2,1H3,(H,26,29)(H,31,32)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid?
(2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid has a molecular weight of 449.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 54749339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).