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

C13H16FNO4S — CID 107834626

IUPAC(2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid
SMILESO=C(CSCc1ccc(F)cc1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H16FNO4S/c14-10-3-1-9(2-4-10)7-20-8-12(17)15-6-5-11(16)13(18)19/h1-4,11,16H,5-8H2,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyMBWHYAQWTMWAEF-NSHDSACASA-N
MW301.34 g/mol
LogP1.01
Rot. Bonds8

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

(2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid (PubChem CID 107834626) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid
PubChem CID107834626
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name(2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid
SMILESO=C(CSCc1ccc(F)cc1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H16FNO4S/c14-10-3-1-9(2-4-10)7-20-8-12(17)15-6-5-11(16)13(18)19/h1-4,11,16H,5-8H2,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyMBWHYAQWTMWAEF-NSHDSACASA-N
XLogP1.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
CID 104681646
3-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 43092403
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-hydroxypentyl)acetamide
CID 107299863
(2S)-4-[3-(4-fluorophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 114006677
(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107834203
(2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838142
4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 81063431
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109835
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
N-[(4-ethylphenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 5045191
2-benzylsulfanyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide
CID 71787591

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid (CID 107834626) is (2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid is O=C(CSCc1ccc(F)cc1)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid?
The InChIKey is MBWHYAQWTMWAEF-NSHDSACASA-N. The full InChI is InChI=1S/C13H16FNO4S/c14-10-3-1-9(2-4-10)7-20-8-12(17)15-6-5-11(16)13(18)19/h1-4,11,16H,5-8H2,(H,15,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid?
(2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107834626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).