3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid

C14H18FNO3S — CID 61007466

IUPAC3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C14H18FNO3S/c1-2-16(9-7-14(18)19)13(17)8-10-20-12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H,18,19)
InChIKeyFXUZZWKJWRFUTR-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.63
Rot. Bonds8

About 3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid

3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid (PubChem CID 61007466) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid
PubChem CID61007466
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C14H18FNO3S/c1-2-16(9-7-14(18)19)13(17)8-10-20-12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H,18,19)
InChIKeyFXUZZWKJWRFUTR-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 61021149
3-[ethyl-[4-(4-fluorophenoxy)butanoyl]amino]propanoic acid
CID 61006801
methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate
CID 61225273
3-(4-chlorophenyl)sulfanyl-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide
CID 26266197
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
3-(4-chlorophenyl)sulfanyl-N-ethyl-N-(3-hydroxypropyl)propanamide
CID 115771889
3-[ethyl-[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]propanoic acid
CID 119191219
N-ethyl-3-(4-fluorophenyl)sulfanyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
CID 24982335
2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid
CID 119205945
methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate
CID 54979234
3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 61007624
N-benzyl-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 112760111

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid (CID 61007466) is 3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)CCSc1ccc(F)cc1.
What is the InChIKey of 3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is FXUZZWKJWRFUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-2-16(9-7-14(18)19)13(17)8-10-20-12-5-3-11(15)4-6-12/h3-6H,2,7-10H2,1H3,(H,18,19).
What are the key properties of 3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid?
3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 61007466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).