(2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid

C12H13F4NO2S — CID 67286991

IUPAC(2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
SMILESCSC[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H13F4NO2S/c1-20-6-9(11(18)19)17-10(12(14,15)16)7-2-4-8(13)5-3-7/h2-5,9-10,17H,6H2,1H3,(H,18,19)/t9-,10-/m0/s1
InChIKeyDMQBUQRMAXXBFT-UWVGGRQHSA-N
MW311.30 g/mol
LogP2.83
Rot. Bonds6

About (2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid

(2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid (PubChem CID 67286991) has the molecular formula C12H13F4NO2S and a molecular weight of 311.30 g/mol. Its IUPAC name is (2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
PubChem CID67286991
Molecular FormulaC12H13F4NO2S
Molecular Weight311.30 g/mol
Exact Mass311.06
IUPAC Name(2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
SMILESCSC[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H13F4NO2S/c1-20-6-9(11(18)19)17-10(12(14,15)16)7-2-4-8(13)5-3-7/h2-5,9-10,17H,6H2,1H3,(H,18,19)/t9-,10-/m0/s1
InChIKeyDMQBUQRMAXXBFT-UWVGGRQHSA-N
XLogP2.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]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

Related Compounds

2-Phenylthiazolidine-4-carboxylic acid
CID 39237
2-(4-Methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 569775
5,5-Dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 41947
2-(4-Ethylphenyl)Thiazolidine-4-Carboxylic Acid
CID 3141768
2-(4-Fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2827731
(S)2-Benzylamino-3-mercapto-propionic acid
CID 11052950
2-Benzylamino-3-mercapto-propionic acid
CID 15366953
2-(3-Fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 496375
2-(4-Isopropylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 327598
N-[(2-fluorobenzyl)carbamoyl]-L-methionine
CID 664357
(R)3-Mercapto-2-phenethylamino-propionic acid
CID 10900300
(S)3-Mercapto-2-phenethylamino-propionic acid
CID 11775843

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The IUPAC name of (2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid (CID 67286991) is (2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid is CSC[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
The InChIKey is DMQBUQRMAXXBFT-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H13F4NO2S/c1-20-6-9(11(18)19)17-10(12(14,15)16)7-2-4-8(13)5-3-7/h2-5,9-10,17H,6H2,1H3,(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid?
(2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid has a molecular weight of 311.30 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 67286991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).