(3S)-3-Amino-3-(4-fluorophenyl)propanoic acid

C9H10FNO2 — CID 729228

IUPAC(3S)-3-amino-3-(4-fluorophenyl)propanoic acid
SMILESC1=CC(=CC=C1[C@H](CC(=O)O)N)F
InChIInChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKeyCPGFMWPQXUXQRX-QMMMGPOBSA-N
MW183.18 g/mol
LogP-1.30
Rot. Bonds3

About (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid

(3S)-3-Amino-3-(4-fluorophenyl)propanoic acid (PubChem CID 729228) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-Amino-3-(4-fluorophenyl)propanoic acid
PubChem CID729228
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name(3S)-3-amino-3-(4-fluorophenyl)propanoic acid
SMILESC1=CC(=CC=C1[C@H](CC(=O)O)N)F
InChIInChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKeyCPGFMWPQXUXQRX-QMMMGPOBSA-N
XLogP-1.30
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity178

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid (CID 729228) is (3S)-3-amino-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid is C1=CC(=CC=C1[C@H](CC(=O)O)N)F.
What is the InChIKey of (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid?
The InChIKey is CPGFMWPQXUXQRX-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid?
(3S)-3-Amino-3-(4-fluorophenyl)propanoic acid has a molecular weight of 183.18 g/mol, XLogP of -1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 729228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).