(2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid

C12H18FNO3S — CID 58692015

IUPAC(2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid
SMILESCC[C@@H](NC[C@H](F)CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C12H18FNO3S/c1-2-12(10-6-4-3-5-7-10)14-8-11(13)9-18(15,16)17/h3-7,11-12,14H,2,8-9H2,1H3,(H,15,16,17)/t11-,12+/m0/s1
InChIKeyDJIJWRTWLKAPIJ-NWDGAFQWSA-N
MW275.34 g/mol
LogP1.95
Rot. Bonds7

About (2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid

(2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid (PubChem CID 58692015) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is (2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid
PubChem CID58692015
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name(2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid
SMILESCC[C@@H](NC[C@H](F)CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C12H18FNO3S/c1-2-12(10-6-4-3-5-7-10)14-8-11(13)9-18(15,16)17/h3-7,11-12,14H,2,8-9H2,1H3,(H,15,16,17)/t11-,12+/m0/s1
InChIKeyDJIJWRTWLKAPIJ-NWDGAFQWSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-3-[[(1R)-1-phenylethyl]amino]propane-1-sulfonic acid
CID 58692033
1-(1-phenylpropylamino)butan-2-ol
CID 62305218
(1R)-N-(2,2-dimethoxyethyl)-1-phenylpropan-1-amine
CID 93314160
2-[(1-phenylpropylamino)methyl]phenol
CID 62305715
N-[(1S)-1-phenylpropyl]methanesulfonamide
CID 11321835
4-[1-[(2-hydroxy-2-phenylethyl)amino]propyl]phenol
CID 43499212
2-phenylpropane-1-sulfonic acid
CID 18989058
5-(1-phenylpropylamino)pentan-1-ol
CID 62305220
N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide
CID 97212917
5-(1-phenylpropylamino)pentanamide
CID 103529788
1-(4-chlorophenyl)-2-(1-phenylpropylamino)ethanol
CID 62304367
N-ethyl-N-[3-(1-phenylpropylamino)propyl]methanesulfonamide
CID 61015402

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid?
The IUPAC name of (2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid (CID 58692015) is (2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid?
The canonical SMILES for (2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid is CC[C@@H](NC[C@H](F)CS(=O)(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid?
The InChIKey is DJIJWRTWLKAPIJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-2-12(10-6-4-3-5-7-10)14-8-11(13)9-18(15,16)17/h3-7,11-12,14H,2,8-9H2,1H3,(H,15,16,17)/t11-,12+/m0/s1.
What are the key properties of (2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid?
(2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid has a molecular weight of 275.34 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-3-[[(1R)-1-phenylpropyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 58692015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).