2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate

C39H65F3N4O10S3 — CID 170770327

IUPAC2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate
SMILESCCCCS(=O)CCC(N)C(=O)OC(C)(C)C.CCCCS(=O)CCC(N)C(=O)OCC.NC(CCSCCC(O)(c1ccc(-c2ccco2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H19F3N2O4S.C12H25NO3S.C10H21NO3S/c18-17(19,20)16(25,6-9-27-8-5-12(21)15(23)24)14-4-3-11(10-22-14)13-2-1-7-26-13;1-5-6-8-17(15)9-7-10(13)11(14)16-12(2,3)4;1-3-5-7-15(13)8-6-9(11)10(12)14-4-2/h1-4,7,10,12,25H,5-6,8-9,21H2,(H,23,24);10H,5-9,13H2,1-4H3;9H,3-8,11H2,1-2H3
InChIKeyAQTSAWFCGNLION-UHFFFAOYSA-N
MW903.16 g/mol
LogP5.43
Rot. Bonds24

About 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate

2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate (PubChem CID 170770327) has the molecular formula C39H65F3N4O10S3 and a molecular weight of 903.16 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate
PubChem CID170770327
Molecular FormulaC39H65F3N4O10S3
Molecular Weight903.16 g/mol
Exact Mass902.38
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate
SMILESCCCCS(=O)CCC(N)C(=O)OC(C)(C)C.CCCCS(=O)CCC(N)C(=O)OCC.NC(CCSCCC(O)(c1ccc(-c2ccco2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H19F3N2O4S.C12H25NO3S.C10H21NO3S/c18-17(19,20)16(25,6-9-27-8-5-12(21)15(23)24)14-4-3-11(10-22-14)13-2-1-7-26-13;1-5-6-8-17(15)9-7-10(13)11(14)16-12(2,3)4;1-3-5-7-15(13)8-6-9(11)10(12)14-4-2/h1-4,7,10,12,25H,5-6,8-9,21H2,(H,23,24);10H,5-9,13H2,1-4H3;9H,3-8,11H2,1-2H3
InChIKeyAQTSAWFCGNLION-UHFFFAOYSA-N
XLogP5.43
TPSA248.36 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.16
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate (CID 170770327) is 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate is CCCCS(=O)CCC(N)C(=O)OC(C)(C)C.CCCCS(=O)CCC(N)C(=O)OCC.NC(CCSCCC(O)(c1ccc(-c2ccco2)cn1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate?
The InChIKey is AQTSAWFCGNLION-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O4S.C12H25NO3S.C10H21NO3S/c18-17(19,20)16(25,6-9-27-8-5-12(21)15(23)24)14-4-3-11(10-22-14)13-2-1-7-26-13;1-5-6-8-17(15)9-7-10(13)11(14)16-12(2,3)4;1-3-5-7-15(13)8-6-9(11)10(12)14-4-2/h1-4,7,10,12,25H,5-6,8-9,21H2,(H,23,24);10H,5-9,13H2,1-4H3;9H,3-8,11H2,1-2H3.
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate?
2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate has a molecular weight of 903.16 g/mol, XLogP of 5.43, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid;tert-butyl 2-amino-4-butylsulfinylbutanoate;ethyl 2-amino-4-butylsulfinylbutanoate is sourced from PubChem (CID 170770327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).