(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid

C11H14FNO2S — CID 57255612

IUPAC(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
SMILESN[C@@H](CCSCc1ccccc1F)C(=O)O
InChIInChI=1S/C11H14FNO2S/c12-9-4-2-1-3-8(9)7-16-6-5-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1
InChIKeyBEXOVMSNFHMWIF-JTQLQIEISA-N
MW243.30 g/mol
LogP1.86
Rot. Bonds6

About (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid

(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid (PubChem CID 57255612) has the molecular formula C11H14FNO2S and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
PubChem CID57255612
Molecular FormulaC11H14FNO2S
Molecular Weight243.30 g/mol
Exact Mass243.07
IUPAC Name(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
SMILESN[C@@H](CCSCc1ccccc1F)C(=O)O
InChIInChI=1S/C11H14FNO2S/c12-9-4-2-1-3-8(9)7-16-6-5-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1
InChIKeyBEXOVMSNFHMWIF-JTQLQIEISA-N
XLogP1.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic 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-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 62197014
3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 3239663
(2R)-2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 119271967
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296
2-amino-4-(quinolin-4-ylmethylsulfanyl)butanoic acid
CID 79235793
2-amino-4-[3-(2-fluorophenyl)-3-methylbutyl]sulfanylbutanoic acid
CID 170770577
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119956122
(2R)-2-amino-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142220
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxypropanamide
CID 120983883
2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride
CID 21425273
2-amino-4-(3-hydroxy-3-phenylpropyl)sulfanylbutanoic acid
CID 170770598

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid (CID 57255612) is (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid is N[C@@H](CCSCc1ccccc1F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid?
The InChIKey is BEXOVMSNFHMWIF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14FNO2S/c12-9-4-2-1-3-8(9)7-16-6-5-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid?
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 57255612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).