2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid

C14H17F2NO3S — CID 62819176

IUPAC2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCSc1ccc(F)c(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-14(2,13(19)20)17(3)12(18)6-7-21-9-4-5-10(15)11(16)8-9/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyVROAZMPLPSMTEE-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.77
Rot. Bonds6

About 2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid

2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 62819176) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid
PubChem CID62819176
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCSc1ccc(F)c(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-14(2,13(19)20)17(3)12(18)6-7-21-9-4-5-10(15)11(16)8-9/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyVROAZMPLPSMTEE-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid (CID 62819176) is 2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)CCSc1ccc(F)c(F)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is VROAZMPLPSMTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-14(2,13(19)20)17(3)12(18)6-7-21-9-4-5-10(15)11(16)8-9/h4-5,8H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid?
2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 317.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62819176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).