2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid

C13H15FN2O4S — CID 43465386

IUPAC2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CCSc1ccccc1F
InChIInChI=1S/C13H15FN2O4S/c14-9-3-1-2-4-10(9)21-6-5-11(17)15-7-12(18)16-8-13(19)20/h1-4H,5-8H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyORHUVKKWZCGMRQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.62
Rot. Bonds8

About 2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid

2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid (PubChem CID 43465386) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
PubChem CID43465386
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CCSc1ccccc1F
InChIInChI=1S/C13H15FN2O4S/c14-9-3-1-2-4-10(9)21-6-5-11(17)15-7-12(18)16-8-13(19)20/h1-4H,5-8H2,(H,15,17)(H,16,18)(H,19,20)
InChIKeyORHUVKKWZCGMRQ-UHFFFAOYSA-N
XLogP0.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[3-(2-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43387535
3-(2-fluorophenyl)sulfanylpropanehydrazide
CID 43236853
3-(2-fluorophenyl)sulfanyl-N-[(2R)-2-hydroxypropyl]propanamide
CID 83032259
3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 43417674
3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide
CID 119502265
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]oxyacetic acid
CID 63930983
1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449302
(2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid
CID 61152189
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid
CID 43469420
N-[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]ethyl]furan-2-carboxamide
CID 34452082
2-[3-(2,5-dimethylphenyl)sulfanylpropanoylamino]acetic acid
CID 82042807
3-(2-fluorophenyl)sulfanyl-N-[4-(N-methylanilino)butyl]propanamide
CID 60566492

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid (CID 43465386) is 2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CCSc1ccccc1F.
What is the InChIKey of 2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid?
The InChIKey is ORHUVKKWZCGMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c14-9-3-1-2-4-10(9)21-6-5-11(17)15-7-12(18)16-8-13(19)20/h1-4H,5-8H2,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid?
2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid has a molecular weight of 314.34 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 43465386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).