benzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate

C18H18FNO3S — CID 30287017

IUPACbenzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate
SMILESO=C(CCSc1ccc(F)cc1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C18H18FNO3S/c19-15-6-8-16(9-7-15)24-11-10-17(21)20-12-18(22)23-13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,21)
InChIKeyGYXQRYGVSFHXTQ-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.17
Rot. Bonds8

About benzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate

benzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate (PubChem CID 30287017) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is benzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate
PubChem CID30287017
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Namebenzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate
SMILESO=C(CCSc1ccc(F)cc1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C18H18FNO3S/c19-15-6-8-16(9-7-15)24-11-10-17(21)20-12-18(22)23-13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,21)
InChIKeyGYXQRYGVSFHXTQ-UHFFFAOYSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(R)-2-(((Benzyloxy)carbonyl)amino)-3-(phenylthio)propanoic acid
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2-fluorobenzyl N-(phenylsulfonyl)glycylglycinate
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Methyl 3-benzylsulfanyl-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoate
CID 313369
Benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate
CID 10000998
benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(3,4-difluorophenyl)butanoyl]amino]propanoate
CID 10343699
n-Carbobenzoxy-s-phenyl-l-cysteine methyl ester
CID 10269086
2-(4-Methylphenyl)sulfonylethyl 2-(phenylmethoxycarbonylamino)acetate
CID 277810
Carbobenzyloxyalanyl-S-benzylcysteine benzyl ester
CID 4092030
Z-Cys(Bzl)-OMe
CID 11953698

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate?
The IUPAC name of benzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate (CID 30287017) is benzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate.
What is the SMILES notation for benzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate?
The canonical SMILES for benzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate is O=C(CCSc1ccc(F)cc1)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate?
The InChIKey is GYXQRYGVSFHXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c19-15-6-8-16(9-7-15)24-11-10-17(21)20-12-18(22)23-13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,21).
What are the key properties of benzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate?
benzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate has a molecular weight of 347.41 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]acetate is sourced from PubChem (CID 30287017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).