(3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid

C17H16F3NO4 — CID 135367055

IUPAC(3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCOc1cccc(-c2cc([C@@H](N)CC(=O)O)ccc2OC(F)(F)F)c1
InChIInChI=1S/C17H16F3NO4/c1-24-12-4-2-3-10(7-12)13-8-11(14(21)9-16(22)23)5-6-15(13)25-17(18,19)20/h2-8,14H,9,21H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyGXKQNCWFXIYZAJ-AWEZNQCLSA-N
MW355.31 g/mol
LogP3.74
Rot. Bonds6

About (3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid

(3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 135367055) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is (3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID135367055
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Name(3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCOc1cccc(-c2cc([C@@H](N)CC(=O)O)ccc2OC(F)(F)F)c1
InChIInChI=1S/C17H16F3NO4/c1-24-12-4-2-3-10(7-12)13-8-11(14(21)9-16(22)23)5-6-15(13)25-17(18,19)20/h2-8,14H,9,21H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyGXKQNCWFXIYZAJ-AWEZNQCLSA-N
XLogP3.74
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-3-[3-(2,5-dimethoxyphenyl)phenyl]propanoic acid
CID 135366938
(3S)-3-amino-3-(4-methoxy-3-phenylphenyl)propanoic acid
CID 135366641
(3S)-3-amino-3-[3-(2,4-dimethoxyphenyl)phenyl]propanoic acid
CID 135366980
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
3-amino-3-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 135366687
(3S)-3-amino-3-[3-fluoro-5-(3-methoxyphenyl)phenyl]propanoic acid
CID 135367087
3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 135367308
ethyl 3-amino-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 175004873
disodium;(3S)-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935451
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
(3S)-3-amino-3-[3-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 135366920
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid (CID 135367055) is (3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid is COc1cccc(-c2cc([C@@H](N)CC(=O)O)ccc2OC(F)(F)F)c1.
What is the InChIKey of (3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is GXKQNCWFXIYZAJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-24-12-4-2-3-10(7-12)13-8-11(14(21)9-16(22)23)5-6-15(13)25-17(18,19)20/h2-8,14H,9,21H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid?
(3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 355.31 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[3-(3-methoxyphenyl)-4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 135367055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).