3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid

C18H16FNO5 — CID 57242789

IUPAC3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid
SMILESNC(Cc1cccc(F)c1)C(=O)Oc1ccc(CC(=O)C(=O)O)cc1
InChIInChI=1S/C18H16FNO5/c19-13-3-1-2-12(8-13)9-15(20)18(24)25-14-6-4-11(5-7-14)10-16(21)17(22)23/h1-8,15H,9-10,20H2,(H,22,23)
InChIKeyRZTSXLHPNMEKNI-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.50
Rot. Bonds7

About 3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid

3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid (PubChem CID 57242789) has the molecular formula C18H16FNO5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid
PubChem CID57242789
Molecular FormulaC18H16FNO5
Molecular Weight345.33 g/mol
Exact Mass345.10
IUPAC Name3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid
SMILESNC(Cc1cccc(F)c1)C(=O)Oc1ccc(CC(=O)C(=O)O)cc1
InChIInChI=1S/C18H16FNO5/c19-13-3-1-2-12(8-13)9-15(20)18(24)25-14-6-4-11(5-7-14)10-16(21)17(22)23/h1-8,15H,9-10,20H2,(H,22,23)
InChIKeyRZTSXLHPNMEKNI-UHFFFAOYSA-N
XLogP1.50
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-amino-3-(3-fluorophenyl)propanoate;hydrochloride
CID 90281947
(2R)-2-amino-3-(3-fluorophenyl)propanamide
CID 102314592
propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate
CID 67419664
butyl (2R)-2-amino-3-(3-fluorophenyl)propanoate
CID 118369971
(2R)-2-amino-3-(3-fluorophenyl)propanoic acid;(2R)-3-(3-fluorophenyl)-2-hydroxypropanoic acid
CID 158153122
2-amino-3-[3-(2-amino-3-phenylpropanoyl)oxyphenyl]propanoic acid
CID 129143949
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413
2-amino-3-[4-(3-fluorophenoxy)phenyl]propanoic acid
CID 146445500
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
phenyl 2-(3-fluorophenyl)acetate
CID 121272908
(Z,2S)-2-amino-1-(3-fluorophenyl)-4-methylhex-4-en-3-one;ethane;molecular hydrogen
CID 177211939
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid?
The IUPAC name of 3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid (CID 57242789) is 3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid?
The canonical SMILES for 3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid is NC(Cc1cccc(F)c1)C(=O)Oc1ccc(CC(=O)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid?
The InChIKey is RZTSXLHPNMEKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5/c19-13-3-1-2-12(8-13)9-15(20)18(24)25-14-6-4-11(5-7-14)10-16(21)17(22)23/h1-8,15H,9-10,20H2,(H,22,23).
What are the key properties of 3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid?
3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid has a molecular weight of 345.33 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-amino-3-(3-fluorophenyl)propanoyl]oxyphenyl]-2-oxopropanoic acid is sourced from PubChem (CID 57242789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).