(3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid

C17H17F2NO3 — CID 10782010

IUPAC(3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(F)(F)[C@@H](N[C@@H](CO)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17F2NO3/c18-17(19,16(22)23)15(13-9-5-2-6-10-13)20-14(11-21)12-7-3-1-4-8-12/h1-10,14-15,20-21H,11H2,(H,22,23)/t14-,15-/m0/s1
InChIKeyAJSWJHQBOPNUTI-GJZGRUSLSA-N
MW321.32 g/mol
LogP2.77
Rot. Bonds7

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

(3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid (PubChem CID 10782010) has the molecular formula C17H17F2NO3 and a molecular weight of 321.32 g/mol. Its IUPAC name is (3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid
PubChem CID10782010
Molecular FormulaC17H17F2NO3
Molecular Weight321.32 g/mol
Exact Mass321.12
IUPAC Name(3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C(F)(F)[C@@H](N[C@@H](CO)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17F2NO3/c18-17(19,16(22)23)15(13-9-5-2-6-10-13)20-14(11-21)12-7-3-1-4-8-12/h1-10,14-15,20-21H,11H2,(H,22,23)/t14-,15-/m0/s1
InChIKeyAJSWJHQBOPNUTI-GJZGRUSLSA-N
XLogP2.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid (CID 10782010) is (3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid is O=C(O)C(F)(F)[C@@H](N[C@@H](CO)c1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid?
The InChIKey is AJSWJHQBOPNUTI-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H17F2NO3/c18-17(19,16(22)23)15(13-9-5-2-6-10-13)20-14(11-21)12-7-3-1-4-8-12/h1-10,14-15,20-21H,11H2,(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid?
(3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid has a molecular weight of 321.32 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-difluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10782010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).