2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C15H20FNO3S — CID 105353729

IUPAC2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)N(C)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C15H20FNO3S/c1-10(2)14(15(19)20)21-9-13(18)17(3)8-11-6-4-5-7-12(11)16/h4-7,10,14H,8-9H2,1-3H3,(H,19,20)
InChIKeyCIPBSZUGRXZNDT-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.63
Rot. Bonds7

About 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid

2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 105353729) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID105353729
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(SCC(=O)N(C)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C15H20FNO3S/c1-10(2)14(15(19)20)21-9-13(18)17(3)8-11-6-4-5-7-12(11)16/h4-7,10,14H,8-9H2,1-3H3,(H,19,20)
InChIKeyCIPBSZUGRXZNDT-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylbutanoic acid
CID 105354282
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353546
2-[1-(2-chlorophenyl)ethylsulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 55583750
2-[[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]propanoic acid
CID 43466993
2-(2-chlorophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 112789832
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
(2R)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010281
2-[[(2-fluorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 62638125
N-[(2-fluorophenyl)methyl]-2-(3-hydroxypropylsulfanyl)-N-methylacetamide
CID 66112745
N-[(2-fluorophenyl)methyl]-N-methyl-2,2-diphenylacetamide
CID 4803955
4-amino-N-[(2-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 81070310
(2S)-2-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 78971015

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 105353729) is 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)C(SCC(=O)N(C)Cc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is CIPBSZUGRXZNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-10(2)14(15(19)20)21-9-13(18)17(3)8-11-6-4-5-7-12(11)16/h4-7,10,14H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 313.39 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105353729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).