2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid

C14H20FNO2S — CID 79269027

IUPAC2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid
SMILESCC(C)(C)N(CCSc1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C14H20FNO2S/c1-14(2,3)16(10-13(17)18)8-9-19-12-6-4-11(15)5-7-12/h4-7H,8-10H2,1-3H3,(H,17,18)
InChIKeyRPCRNKGWEGKMPB-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.10
Rot. Bonds6

About 2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid

2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid (PubChem CID 79269027) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid
PubChem CID79269027
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid
SMILESCC(C)(C)N(CCSc1ccc(F)cc1)CC(=O)O
InChIInChI=1S/C14H20FNO2S/c1-14(2,3)16(10-13(17)18)8-9-19-12-6-4-11(15)5-7-12/h4-7H,8-10H2,1-3H3,(H,17,18)
InChIKeyRPCRNKGWEGKMPB-UHFFFAOYSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258611
2-[2-(4-fluorophenyl)sulfanylethyl-methylamino]-2-methylpropanoic acid
CID 62821777
2-[N-[2-(4-fluorophenyl)sulfanylethyl]anilino]acetic acid
CID 60839946
2-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]acetic acid
CID 61021149
3-[ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]propanoic acid
CID 61007466
3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 54925531
2-[cyclopropyl-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid
CID 54945815
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid
CID 66138274
N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylsulfanylethanamine
CID 78962431
2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid
CID 107434105
2-[2-phenylsulfanylethyl(propyl)amino]acetic acid
CID 79227310
2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid
CID 79268382

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid (CID 79269027) is 2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid is CC(C)(C)N(CCSc1ccc(F)cc1)CC(=O)O.
What is the InChIKey of 2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid?
The InChIKey is RPCRNKGWEGKMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-14(2,3)16(10-13(17)18)8-9-19-12-6-4-11(15)5-7-12/h4-7H,8-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid?
2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid has a molecular weight of 285.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[2-(4-fluorophenyl)sulfanylethyl]amino]acetic acid is sourced from PubChem (CID 79269027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).