(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid

C22H18F3NO5 — CID 168751650

IUPAC(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO5/c23-22(24,25)15-8-5-13(6-9-15)12-31-19-16-4-2-1-3-14(16)7-10-17(19)20(28)26-18(11-27)21(29)30/h1-10,18,27H,11-12H2,(H,26,28)(H,29,30)/t18-/m0/s1
InChIKeySSCGTBKOHJUEIT-SFHVURJKSA-N
MW433.38 g/mol
LogP3.61
Rot. Bonds7

About (2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid (PubChem CID 168751650) has the molecular formula C22H18F3NO5 and a molecular weight of 433.38 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
PubChem CID168751650
Molecular FormulaC22H18F3NO5
Molecular Weight433.38 g/mol
Exact Mass433.11
IUPAC Name(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3NO5/c23-22(24,25)15-8-5-13(6-9-15)12-31-19-16-4-2-1-3-14(16)7-10-17(19)20(28)26-18(11-27)21(29)30/h1-10,18,27H,11-12H2,(H,26,28)(H,29,30)/t18-/m0/s1
InChIKeySSCGTBKOHJUEIT-SFHVURJKSA-N
XLogP3.61
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751782
(2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 156751362
1-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethanone
CID 143253149
3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid
CID 162552190
3-(4-fluorophenyl)-2-[[1-(2-phenylethoxy)naphthalene-2-carbonyl]amino]propanoic acid
CID 69077665
2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid
CID 162552175
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 168751666
(2S)-4,4,4-trifluoro-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751818
(2R)-3-hydroxy-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 80751533
(2S)-2-(1-bicyclo[2.2.1]heptanyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
CID 168751647
N-[(2S)-3-hydroxy-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 6724169
2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 23132856

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid (CID 168751650) is (2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid is O=C(N[C@@H](CO)C(=O)O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
The InChIKey is SSCGTBKOHJUEIT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18F3NO5/c23-22(24,25)15-8-5-13(6-9-15)12-31-19-16-4-2-1-3-14(16)7-10-17(19)20(28)26-18(11-27)21(29)30/h1-10,18,27H,11-12H2,(H,26,28)(H,29,30)/t18-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid has a molecular weight of 433.38 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 168751650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).