(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid

C5H10FNO2S — CID 174641982

IUPAC(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid
SMILESCSCC[C@](N)(F)C(=O)O
InChIInChI=1S/C5H10FNO2S/c1-10-3-2-5(6,7)4(8)9/h2-3,7H2,1H3,(H,8,9)/t5-/m1/s1
InChIKeyOFMUDEYJLZPGRG-RXMQYKEDSA-N
MW167.20 g/mol
LogP0.45
Rot. Bonds4

About (2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid

(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid (PubChem CID 174641982) has the molecular formula C5H10FNO2S and a molecular weight of 167.20 g/mol. Its IUPAC name is (2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid
PubChem CID174641982
Molecular FormulaC5H10FNO2S
Molecular Weight167.20 g/mol
Exact Mass167.04
IUPAC Name(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid
SMILESCSCC[C@](N)(F)C(=O)O
InChIInChI=1S/C5H10FNO2S/c1-10-3-2-5(6,7)4(8)9/h2-3,7H2,1H3,(H,8,9)/t5-/m1/s1
InChIKeyOFMUDEYJLZPGRG-RXMQYKEDSA-N
XLogP0.45
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.20
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid
CID 45082567
(2R)-2-amino-2-(2-methylsulfanylethyl)pent-4-enoic acid
CID 134989261
2-amino-2-fluoro-3-hydroxypropanoic acid
CID 156746245
2-amino-2-formyl-4-methylsulfanylbutanamide
CID 57101655
2-amino-4-methylsulfanyl-2-(4-propan-2-ylphenyl)butanoic acid
CID 145053020
2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid
CID 144875097
2-amino-4-methylsulfanyl-2-[3-nitro-5-(1,1,2,2,2-pentafluoroethyl)phenyl]butanoic acid
CID 144552709
(2S)-2-formamido-2-methyl-4-methylsulfanylbutanoic acid
CID 174532467
methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate
CID 57166150
(2S)-2-[acetyl(amino)amino]-5-methylsulfanyl-2-(2-methylsulfanylethyl)pentanoic acid
CID 175475828
(2S)-2-amino-2-methyl-5-methylsulfanylpentanamide
CID 10442235
methyl 2-(difluoroamino)-2-fluoro-4-methylsulfanylbutanoate
CID 87194835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid (CID 174641982) is (2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid is CSCC[C@](N)(F)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid?
The InChIKey is OFMUDEYJLZPGRG-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H10FNO2S/c1-10-3-2-5(6,7)4(8)9/h2-3,7H2,1H3,(H,8,9)/t5-/m1/s1.
What are the key properties of (2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid?
(2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid has a molecular weight of 167.20 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-fluoro-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 174641982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).