(2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid

C11H11FN2O4S2 — CID 166951354

IUPAC(2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid
SMILESN[C@@H](CC(F)S(=O)(=O)c1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H11FN2O4S2/c12-9(5-6(13)10(15)16)20(17,18)11-14-7-3-1-2-4-8(7)19-11/h1-4,6,9H,5,13H2,(H,15,16)/t6-,9?/m0/s1
InChIKeyHHRPOFIDUZZBQJ-AADKRJSRSA-N
MW318.35 g/mol
LogP1.17
Rot. Bonds5

About (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid

(2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid (PubChem CID 166951354) has the molecular formula C11H11FN2O4S2 and a molecular weight of 318.35 g/mol. Its IUPAC name is (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid
PubChem CID166951354
Molecular FormulaC11H11FN2O4S2
Molecular Weight318.35 g/mol
Exact Mass318.01
IUPAC Name(2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid
SMILESN[C@@H](CC(F)S(=O)(=O)c1nc2ccccc2s1)C(=O)O
InChIInChI=1S/C11H11FN2O4S2/c12-9(5-6(13)10(15)16)20(17,18)11-14-7-3-1-2-4-8(7)19-11/h1-4,6,9H,5,13H2,(H,15,16)/t6-,9?/m0/s1
InChIKeyHHRPOFIDUZZBQJ-AADKRJSRSA-N
XLogP1.17
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid (CID 166951354) is (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid is N[C@@H](CC(F)S(=O)(=O)c1nc2ccccc2s1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid?
The InChIKey is HHRPOFIDUZZBQJ-AADKRJSRSA-N. The full InChI is InChI=1S/C11H11FN2O4S2/c12-9(5-6(13)10(15)16)20(17,18)11-14-7-3-1-2-4-8(7)19-11/h1-4,6,9H,5,13H2,(H,15,16)/t6-,9?/m0/s1.
What are the key properties of (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid?
(2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid has a molecular weight of 318.35 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4-fluorobutanoic acid is sourced from PubChem (CID 166951354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).