2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid

C15H20FNO3S — CID 62817711

IUPAC2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)CCSc1ccccc1F)C(C)(C)C(=O)O
InChIInChI=1S/C15H20FNO3S/c1-4-17(15(2,3)14(19)20)13(18)9-10-21-12-8-6-5-7-11(12)16/h5-8H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyBMAAXNMPIGEIBA-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.02
Rot. Bonds7

About 2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid

2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid (PubChem CID 62817711) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid
PubChem CID62817711
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid
SMILESCCN(C(=O)CCSc1ccccc1F)C(C)(C)C(=O)O
InChIInChI=1S/C15H20FNO3S/c1-4-17(15(2,3)14(19)20)13(18)9-10-21-12-8-6-5-7-11(12)16/h5-8H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyBMAAXNMPIGEIBA-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid (CID 62817711) is 2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid is CCN(C(=O)CCSc1ccccc1F)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid?
The InChIKey is BMAAXNMPIGEIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-4-17(15(2,3)14(19)20)13(18)9-10-21-12-8-6-5-7-11(12)16/h5-8H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid?
2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid has a molecular weight of 313.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62817711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).