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

C11H14FNO2S — CID 57255612

IUPAC(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
SMILESC1=CC=C(C(=C1)CSCC[C@@H](C(=O)O)N)F
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
LogP-0.80
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
SMILESC1=CC=C(C(=C1)CSCC[C@@H](C(=O)O)N)F
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
XLogP-0.80
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity228

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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 C1=CC=C(C(=C1)CSCC[C@@H](C(=O)O)N)F.
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 -0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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).