3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid

C15H20FNO3S — CID 60831415

IUPAC3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CCSc1ccccc1F
InChIInChI=1S/C15H20FNO3S/c1-11(2)17(9-7-15(19)20)14(18)8-10-21-13-6-4-3-5-12(13)16/h3-6,11H,7-10H2,1-2H3,(H,19,20)
InChIKeyQCLIHLLEMVOOCD-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.02
Rot. Bonds8

About 3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid

3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid (PubChem CID 60831415) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
PubChem CID60831415
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CCSc1ccccc1F
InChIInChI=1S/C15H20FNO3S/c1-11(2)17(9-7-15(19)20)14(18)8-10-21-13-6-4-3-5-12(13)16/h3-6,11H,7-10H2,1-2H3,(H,19,20)
InChIKeyQCLIHLLEMVOOCD-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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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Related Compounds

3-[3-(4-methylphenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
CID 60830242
3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid
CID 60831942
3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 61007624
2-[3-(2-chlorophenyl)sulfanylpropanoyl-propan-2-ylamino]acetic acid
CID 60832198
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
4-[[2-(2-fluorophenyl)acetyl]-propan-2-ylamino]butanoic acid
CID 60830925
3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60831754
2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43465386
3-(2-fluorophenyl)sulfanyl-N-[(2R)-2-hydroxypropyl]propanamide
CID 83032259
3-(2-fluorophenyl)sulfanyl-N-[4-(N-methylanilino)butyl]propanamide
CID 60566492
3-(2-fluorophenyl)sulfanylpropanehydrazide
CID 43236853
2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid (CID 60831415) is 3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)CCSc1ccccc1F.
What is the InChIKey of 3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid?
The InChIKey is QCLIHLLEMVOOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-11(2)17(9-7-15(19)20)14(18)8-10-21-13-6-4-3-5-12(13)16/h3-6,11H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid?
3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid has a molecular weight of 313.39 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60831415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).