2-amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid

C16H18F3N3O3S — CID 170769917

IUPAC2-amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(c1ccc(-c2cnco2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H18F3N3O3S/c17-16(18,19)11(3-5-26-6-4-12(20)15(23)24)13-2-1-10(7-22-13)14-8-21-9-25-14/h1-2,7-9,11-12H,3-6,20H2,(H,23,24)
InChIKeyCNSHXKXWONLTTG-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.31
Rot. Bonds9

About 2-amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid

2-amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid (PubChem CID 170769917) has the molecular formula C16H18F3N3O3S and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid
PubChem CID170769917
Molecular FormulaC16H18F3N3O3S
Molecular Weight389.40 g/mol
Exact Mass389.10
IUPAC Name2-amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid
SMILESNC(CCSCCC(c1ccc(-c2cnco2)cn1)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H18F3N3O3S/c17-16(18,19)11(3-5-26-6-4-12(20)15(23)24)13-2-1-10(7-22-13)14-8-21-9-25-14/h1-2,7-9,11-12H,3-6,20H2,(H,23,24)
InChIKeyCNSHXKXWONLTTG-UHFFFAOYSA-N
XLogP3.31
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid (CID 170769917) is 2-amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid is NC(CCSCCC(c1ccc(-c2cnco2)cn1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid?
The InChIKey is CNSHXKXWONLTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3S/c17-16(18,19)11(3-5-26-6-4-12(20)15(23)24)13-2-1-10(7-22-13)14-8-21-9-25-14/h1-2,7-9,11-12H,3-6,20H2,(H,23,24).
What are the key properties of 2-amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid?
2-amino-4-[4,4,4-trifluoro-3-[5-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid has a molecular weight of 389.40 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 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-(1,3-oxazol-5-yl)-2-pyridinyl]butyl]sulfanylbutanoic acid is sourced from PubChem (CID 170769917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).