2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

C17H16FNO4 — CID 22678165

IUPAC2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NCC(C(=O)O)c1cccc(F)c1)OCc1ccccc1
InChIInChI=1S/C17H16FNO4/c18-14-8-4-7-13(9-14)15(16(20)21)10-19-17(22)23-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)
InChIKeyDRRKHERGMLYQOY-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.92
Rot. Bonds6

About 2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 22678165) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID22678165
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NCC(C(=O)O)c1cccc(F)c1)OCc1ccccc1
InChIInChI=1S/C17H16FNO4/c18-14-8-4-7-13(9-14)15(16(20)21)10-19-17(22)23-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)
InChIKeyDRRKHERGMLYQOY-UHFFFAOYSA-N
XLogP2.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 22678165) is 2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(NCC(C(=O)O)c1cccc(F)c1)OCc1ccccc1.
What is the InChIKey of 2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is DRRKHERGMLYQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c18-14-8-4-7-13(9-14)15(16(20)21)10-19-17(22)23-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21).
What are the key properties of 2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 317.32 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 22678165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).