2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid

C17H19F3N2O4S — CID 170770330

IUPAC2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(-c2ccco2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H19F3N2O4S/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/h1-4,7,10,12,25H,5-6,8-9,21H2,(H,23,24)
InChIKeyNEYPCCMPHHQKJI-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.02
Rot. Bonds9

About 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid

2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid (PubChem CID 170770330) has the molecular formula C17H19F3N2O4S and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid
PubChem CID170770330
Molecular FormulaC17H19F3N2O4S
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(O)(c1ccc(-c2ccco2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H19F3N2O4S/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/h1-4,7,10,12,25H,5-6,8-9,21H2,(H,23,24)
InChIKeyNEYPCCMPHHQKJI-UHFFFAOYSA-N
XLogP3.02
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(6-Furan-2-yl-pyridin-3-yl)-2-{[1-(2-mercapto-3-methyl-butyrylamino)-cyclopentanecarbonyl]-amino}-propionic acid
CID 44334329
5-(Furan-2-yl)picolinic acid
CID 26343608
5-Desethyl 5-Carboxy Pioglitazone
CID 45038858
6-(Furan-2-yl)pyridine-3-carboxylicacidhydrochloride
CID 165596895
6-(Furan-2-yl)nicotinic acid
CID 19010290
4-({Cyclohexyl[2-methyl-5-(5-{trifluoromethyl}pyridin-2-yl)furan-3-yl]methyl}amino)benzoic acid
CID 68515534
2-[[[Hydrazinyl-[5-[6-(trifluoromethyl)-3-pyridinyl]furan-2-yl]methylidene]amino]methylsulfanyl]acetic acid
CID 123608021
6-[3-[5-[(4-Fluorophenyl)methyl]furan-2-yl]-1-hydroxyprop-2-enyl]pyridine-3-carboxylic acid
CID 141025272
methyl 5-[5-[(Z)-[3-[(4-fluorophenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]pyridine-2-carboxylate
CID 163427911
2-Amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid
CID 170769917
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
1-[2-[[4,4,4-Trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]ethyl]cyclopropane-1-carboxylic acid
CID 170770389

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?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid (CID 170770330) is 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid is 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?
The InChIKey is NEYPCCMPHHQKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O4S/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/h1-4,7,10,12,25H,5-6,8-9,21H2,(H,23,24).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-[5-(furan-2-yl)-2-pyridinyl]-3-hydroxybutyl]sulfanylbutanoic acid has a molecular weight of 404.41 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 170770330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).