(3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid

C15H12F3NO2 — CID 135366913

IUPAC(3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(-c2ccc(F)cc2F)ccc1F
InChIInChI=1S/C15H12F3NO2/c16-9-2-3-10(13(18)6-9)8-1-4-12(17)11(5-8)14(19)7-15(20)21/h1-6,14H,7,19H2,(H,20,21)/t14-/m0/s1
InChIKeyMVZDBUIZWYSMAC-AWEZNQCLSA-N
MW295.26 g/mol
LogP3.25
Rot. Bonds4

About (3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid

(3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid (PubChem CID 135366913) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid
PubChem CID135366913
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name(3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1cc(-c2ccc(F)cc2F)ccc1F
InChIInChI=1S/C15H12F3NO2/c16-9-2-3-10(13(18)6-9)8-1-4-12(17)11(5-8)14(19)7-15(20)21/h1-6,14H,7,19H2,(H,20,21)/t14-/m0/s1
InChIKeyMVZDBUIZWYSMAC-AWEZNQCLSA-N
XLogP3.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-[3-(2,4-difluorophenyl)phenyl]propanoic acid
CID 135367202
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
3-amino-3-[3-(2,4-difluorophenyl)-4-methylphenyl]propanoic acid
CID 135367196
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
2-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]acetic acid
CID 151855786
(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
CID 162344213
5-(2,4-difluorophenyl)-2-fluorobenzoic acid
CID 53211194
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
2-amino-3-[4-(2,4-difluorophenyl)phenyl]propanoic acid
CID 170879935
3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84703787
3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
CID 53417356

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid (CID 135366913) is (3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid is N[C@@H](CC(=O)O)c1cc(-c2ccc(F)cc2F)ccc1F.
What is the InChIKey of (3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid?
The InChIKey is MVZDBUIZWYSMAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12F3NO2/c16-9-2-3-10(13(18)6-9)8-1-4-12(17)11(5-8)14(19)7-15(20)21/h1-6,14H,7,19H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid?
(3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid has a molecular weight of 295.26 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-(2,4-difluorophenyl)-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 135366913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).