methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate

C15H20FNO3S — CID 61225273

IUPACmethyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c1-3-9-17(11-15(19)20-2)14(18)8-10-21-13-6-4-12(16)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeyDYOMWNNADOQRTN-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.72
Rot. Bonds8

About methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate

methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate (PubChem CID 61225273) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate
PubChem CID61225273
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c1-3-9-17(11-15(19)20-2)14(18)8-10-21-13-6-4-12(16)5-7-13/h4-7H,3,8-11H2,1-2H3
InChIKeyDYOMWNNADOQRTN-UHFFFAOYSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 56581084
3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid
CID 61007466
methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate
CID 54979234
2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 61021149
propyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 78907883
methyl 2-[4-methoxybutanoyl(propyl)amino]acetate
CID 78927223
methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967
methyl 2-[[2-(2-fluorophenyl)acetyl]-propylamino]acetate
CID 55005808
3-(4-chlorophenyl)sulfanyl-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide
CID 26266197
ethyl (2R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate
CID 94194015
methyl 2-[3-(2-aminophenyl)propanoyl-propylamino]acetate
CID 107272868
hydrazinyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 66338804

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate?
The IUPAC name of methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate (CID 61225273) is methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate?
The canonical SMILES for methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate is CCCN(CC(=O)OC)C(=O)CCSc1ccc(F)cc1.
What is the InChIKey of methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate?
The InChIKey is DYOMWNNADOQRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-3-9-17(11-15(19)20-2)14(18)8-10-21-13-6-4-12(16)5-7-13/h4-7H,3,8-11H2,1-2H3.
What are the key properties of methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate?
methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate has a molecular weight of 313.39 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate is sourced from PubChem (CID 61225273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).