[(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate

C17H23F3N2O6S — CID 165016145

IUPAC[(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate
SMILESCC(=O)[O-].CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H19F3N2O4S.C2H4O2/c1-25-5-4-10(19)13(22)20-11(14(23)24)7-8-2-3-12(21)9(6-8)15(16,17)18;1-2(3)4/h2-3,6,10-11,21H,4-5,7,19H2,1H3,(H,20,22)(H,23,24);1H3,(H,3,4)/t10-,11-;/m0./s1
InChIKeyGPCYEOAROACRNT-ACMTZBLWSA-N
MW440.44 g/mol
LogP-0.36
Rot. Bonds8

About [(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate

[(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate (PubChem CID 165016145) has the molecular formula C17H23F3N2O6S and a molecular weight of 440.44 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate
PubChem CID165016145
Molecular FormulaC17H23F3N2O6S
Molecular Weight440.44 g/mol
Exact Mass440.12
IUPAC Name[(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate
SMILESCC(=O)[O-].CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C15H19F3N2O4S.C2H4O2/c1-25-5-4-10(19)13(22)20-11(14(23)24)7-8-2-3-12(21)9(6-8)15(16,17)18;1-2(3)4/h2-3,6,10-11,21H,4-5,7,19H2,1H3,(H,20,22)(H,23,24);1H3,(H,3,4)/t10-,11-;/m0./s1
InChIKeyGPCYEOAROACRNT-ACMTZBLWSA-N
XLogP-0.36
TPSA154.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 146451657
(2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 36688527
3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 84706478
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 14600566
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19954791
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18750145
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
CID 19954228
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18489777
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18222827
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 11409148

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate?
The IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate (CID 165016145) is [(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate.
What is the SMILES notation for [(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate?
The canonical SMILES for [(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate is CC(=O)[O-].CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of [(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate?
The InChIKey is GPCYEOAROACRNT-ACMTZBLWSA-N. The full InChI is InChI=1S/C15H19F3N2O4S.C2H4O2/c1-25-5-4-10(19)13(22)20-11(14(23)24)7-8-2-3-12(21)9(6-8)15(16,17)18;1-2(3)4/h2-3,6,10-11,21H,4-5,7,19H2,1H3,(H,20,22)(H,23,24);1H3,(H,3,4)/t10-,11-;/m0./s1.
What are the key properties of [(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate?
[(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate has a molecular weight of 440.44 g/mol, XLogP of -0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate is sourced from PubChem (CID 165016145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).