3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid

C13H16FNO3S — CID 61007624

IUPAC3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CSc1ccccc1F
InChIInChI=1S/C13H16FNO3S/c1-2-15(8-7-13(17)18)12(16)9-19-11-6-4-3-5-10(11)14/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeyDUDJFCZDLDYJRS-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.24
Rot. Bonds7

About 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid

3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid (PubChem CID 61007624) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid
PubChem CID61007624
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CSc1ccccc1F
InChIInChI=1S/C13H16FNO3S/c1-2-15(8-7-13(17)18)12(16)9-19-11-6-4-3-5-10(11)14/h3-6H,2,7-9H2,1H3,(H,17,18)
InChIKeyDUDJFCZDLDYJRS-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-2-(2-fluorophenyl)sulfanylacetamide
CID 60623990
3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid
CID 61007935
N-ethyl-2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 79381034
3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 62822271
3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid
CID 119191219
methyl 3-[[2-(2,4-difluorophenyl)sulfanylacetyl]-ethylamino]propanoate
CID 61011021
2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386
3-[3-(2-fluorophenyl)sulfanylpropanoyl-propan-2-ylamino]propanoic acid
CID 60831415
3-[(2-amino-2-phenylacetyl)-ethylamino]propanoic acid
CID 55060067
N-cyclopentyl-N-ethyl-2-(2-fluorophenyl)sulfanylacetamide
CID 134060793
3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid
CID 61007466
N-ethyl-3-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)propanamide
CID 79381435

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid (CID 61007624) is 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)CSc1ccccc1F.
What is the InChIKey of 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid?
The InChIKey is DUDJFCZDLDYJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-2-15(8-7-13(17)18)12(16)9-19-11-6-4-3-5-10(11)14/h3-6H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid?
3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid is sourced from PubChem (CID 61007624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).