(2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid

C17H18FNO3 — CID 67704791

IUPAC(2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid
SMILESO=C(O)[C@H](O)[C@@H](NCCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H18FNO3/c18-14-8-6-13(7-9-14)15(16(20)17(21)22)19-11-10-12-4-2-1-3-5-12/h1-9,15-16,19-20H,10-11H2,(H,21,22)/t15-,16+/m0/s1
InChIKeyPFWPFSHKXNIPOO-JKSUJKDBSA-N
MW303.33 g/mol
LogP2.14
Rot. Bonds7

About (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid

(2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid (PubChem CID 67704791) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid
PubChem CID67704791
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name(2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid
SMILESO=C(O)[C@H](O)[C@@H](NCCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H18FNO3/c18-14-8-6-13(7-9-14)15(16(20)17(21)22)19-11-10-12-4-2-1-3-5-12/h1-9,15-16,19-20H,10-11H2,(H,21,22)/t15-,16+/m0/s1
InChIKeyPFWPFSHKXNIPOO-JKSUJKDBSA-N
XLogP2.14
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid?
The IUPAC name of (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid (CID 67704791) is (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid.
What is the SMILES notation for (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid?
The canonical SMILES for (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid is O=C(O)[C@H](O)[C@@H](NCCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid?
The InChIKey is PFWPFSHKXNIPOO-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H18FNO3/c18-14-8-6-13(7-9-14)15(16(20)17(21)22)19-11-10-12-4-2-1-3-5-12/h1-9,15-16,19-20H,10-11H2,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid?
(2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid has a molecular weight of 303.33 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-3-(2-phenylethylamino)propanoic acid is sourced from PubChem (CID 67704791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).