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

C14H18FNO3S — CID 62822271

IUPAC3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid
SMILESCCN(C(=O)CSc1ccccc1F)C(C)CC(=O)O
InChIInChI=1S/C14H18FNO3S/c1-3-16(10(2)8-14(18)19)13(17)9-20-12-7-5-4-6-11(12)15/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyMSCUELRSPBDVTI-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.63
Rot. Bonds7

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

3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 62822271) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID62822271
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid
SMILESCCN(C(=O)CSc1ccccc1F)C(C)CC(=O)O
InChIInChI=1S/C14H18FNO3S/c1-3-16(10(2)8-14(18)19)13(17)9-20-12-7-5-4-6-11(12)15/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyMSCUELRSPBDVTI-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

3-[ethyl-[2-(2-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 62822098
3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid
CID 62822273
N,N-diethyl-2-(2-fluorophenyl)sulfanylacetamide
CID 60623990
3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 62822270
3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 61007624
3-[ethyl(2-phenylpropylcarbamoyl)amino]butanoic acid
CID 104592016
2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386
3-[ethyl-[ethyl-(2-fluorophenyl)carbamoyl]amino]butanoic acid
CID 62827357
3-[ethyl-[2-(2-fluorophenyl)ethylcarbamoyl]amino]butanoic acid
CID 62827671
N-cyclopentyl-N-ethyl-2-(2-fluorophenyl)sulfanylacetamide
CID 134060793
N-ethyl-2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 79381034
3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid
CID 63323741

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid (CID 62822271) is 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid is CCN(C(=O)CSc1ccccc1F)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is MSCUELRSPBDVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-3-16(10(2)8-14(18)19)13(17)9-20-12-7-5-4-6-11(12)15/h4-7,10H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid?
3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.63, 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]butanoic acid is sourced from PubChem (CID 62822271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).