(2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid

C17H18FNO3 — CID 54470301

IUPAC(2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid
SMILESC[C@H](N[C@@H](c1ccccc1F)[C@@H](O)C(=O)O)c1ccccc1
InChIInChI=1S/C17H18FNO3/c1-11(12-7-3-2-4-8-12)19-15(16(20)17(21)22)13-9-5-6-10-14(13)18/h2-11,15-16,19-20H,1H3,(H,21,22)/t11-,15-,16+/m0/s1
InChIKeyXHVXTUKKECHBCD-KNXALSJPSA-N
MW303.33 g/mol
LogP2.66
Rot. Bonds6

About (2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid

(2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid (PubChem CID 54470301) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is (2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid
PubChem CID54470301
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name(2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid
SMILESC[C@H](N[C@@H](c1ccccc1F)[C@@H](O)C(=O)O)c1ccccc1
InChIInChI=1S/C17H18FNO3/c1-11(12-7-3-2-4-8-12)19-15(16(20)17(21)22)13-9-5-6-10-14(13)18/h2-11,15-16,19-20H,1H3,(H,21,22)/t11-,15-,16+/m0/s1
InChIKeyXHVXTUKKECHBCD-KNXALSJPSA-N
XLogP2.66
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid?
The IUPAC name of (2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid (CID 54470301) is (2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid.
What is the SMILES notation for (2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid?
The canonical SMILES for (2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid is C[C@H](N[C@@H](c1ccccc1F)[C@@H](O)C(=O)O)c1ccccc1.
What is the InChIKey of (2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid?
The InChIKey is XHVXTUKKECHBCD-KNXALSJPSA-N. The full InChI is InChI=1S/C17H18FNO3/c1-11(12-7-3-2-4-8-12)19-15(16(20)17(21)22)13-9-5-6-10-14(13)18/h2-11,15-16,19-20H,1H3,(H,21,22)/t11-,15-,16+/m0/s1.
What are the key properties of (2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid?
(2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid has a molecular weight of 303.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(2-fluorophenyl)-2-hydroxy-3-[[(1S)-1-phenylethyl]amino]propanoic acid is sourced from PubChem (CID 54470301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).