(2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid

C10H12FNO4S — CID 70366843

IUPAC(2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(S(=O)(=O)CF)cc1)C(=O)O
InChIInChI=1S/C10H12FNO4S/c11-6-17(15,16)8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1
InChIKeyYEXVGWJJKPXVLV-VIFPVBQESA-N
MW261.27 g/mol
LogP0.34
Rot. Bonds5

About (2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid (PubChem CID 70366843) has the molecular formula C10H12FNO4S and a molecular weight of 261.27 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid
PubChem CID70366843
Molecular FormulaC10H12FNO4S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name(2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(S(=O)(=O)CF)cc1)C(=O)O
InChIInChI=1S/C10H12FNO4S/c11-6-17(15,16)8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1
InChIKeyYEXVGWJJKPXVLV-VIFPVBQESA-N
XLogP0.34
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[4-(2-cyanoethylsulfonyl)phenyl]propanoic acid
CID 164579893
(2S)-2-amino-3-[4-[deuterio(fluoro)methyl]phenyl]propanoic acid
CID 139665343
L-Tyrosine (disodium)
CID 66602062
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid
CID 102494901
2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride
CID 175411627
CID 70476310
CID 70476310
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 130202342

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid (CID 70366843) is (2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid is N[C@@H](Cc1ccc(S(=O)(=O)CF)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid?
The InChIKey is YEXVGWJJKPXVLV-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12FNO4S/c11-6-17(15,16)8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid has a molecular weight of 261.27 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid is sourced from PubChem (CID 70366843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).