4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid

C14H18FNO4S — CID 66003124

IUPAC4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)CCSc1ccccc1F)CC(=O)O
InChIInChI=1S/C14H18FNO4S/c1-14(20,8-13(18)19)9-16-12(17)6-7-21-11-5-3-2-4-10(11)15/h2-5,20H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyDGMLAUBNRZCBFP-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.65
Rot. Bonds8

About 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid

4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66003124) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66003124
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)CCSc1ccccc1F)CC(=O)O
InChIInChI=1S/C14H18FNO4S/c1-14(20,8-13(18)19)9-16-12(17)6-7-21-11-5-3-2-4-10(11)15/h2-5,20H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyDGMLAUBNRZCBFP-UHFFFAOYSA-N
XLogP1.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid (CID 66003124) is 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)CCSc1ccccc1F)CC(=O)O.
What is the InChIKey of 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is DGMLAUBNRZCBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-14(20,8-13(18)19)9-16-12(17)6-7-21-11-5-3-2-4-10(11)15/h2-5,20H,6-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 315.37 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66003124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).