S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate

C11H20FNO3S — CID 59907794

IUPACS-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate
SMILESCCC(=O)NCCSC(=O)[C@H](C)[C@H](O)CCF
InChIInChI=1S/C11H20FNO3S/c1-3-10(15)13-6-7-17-11(16)8(2)9(14)4-5-12/h8-9,14H,3-7H2,1-2H3,(H,13,15)/t8-,9-/m1/s1
InChIKeyDDGKUYQTIJQDCD-RKDXNWHRSA-N
MW265.35 g/mol
LogP1.13
Rot. Bonds8

About S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate

S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate (PubChem CID 59907794) has the molecular formula C11H20FNO3S and a molecular weight of 265.35 g/mol. Its IUPAC name is S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate.

Molecular Properties

Compound NameS-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate
PubChem CID59907794
Molecular FormulaC11H20FNO3S
Molecular Weight265.35 g/mol
Exact Mass265.11
IUPAC NameS-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate
SMILESCCC(=O)NCCSC(=O)[C@H](C)[C@H](O)CCF
InChIInChI=1S/C11H20FNO3S/c1-3-10(15)13-6-7-17-11(16)8(2)9(14)4-5-12/h8-9,14H,3-7H2,1-2H3,(H,13,15)/t8-,9-/m1/s1
InChIKeyDDGKUYQTIJQDCD-RKDXNWHRSA-N
XLogP1.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate with MolForge

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Related Compounds

S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylpentanethioate
CID 14083652
(2R,3S)-S-(2-Acetamidoethyl) 3-hydroxy-2-methylpentanethioate
CID 44427130
S-[2-(propanoylamino)ethyl] (3R)-5-fluoro-3-hydroxypentanethioate
CID 59907680
S-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate
CID 59907750
S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate
CID 59907762
S-[2-(propanoylamino)ethyl] 5-fluoro-3-hydroxypentanethioate
CID 59907809
S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate
CID 59912141
N-[2-[(2R,3R)-5-fluoro-1,3-dihydroxy-2-methylpentyl]sulfanylethyl]propanamide
CID 142137613
3S-Hydroxyhexanoyl-S-N-acetyl cysteamine
CID 56603542
3R-Hydroxyhexanoyl-S-N-acetyl cysteamine
CID 56603548
S-(2-acetamidoethyl) (2S)-2-hydroxy-4-methylpentanethioate
CID 134855262
S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylhexanethioate
CID 11311212

Frequently Asked Questions

What is the IUPAC name of S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate?
The IUPAC name of S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate (CID 59907794) is S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate.
What is the SMILES notation for S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate?
The canonical SMILES for S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate is CCC(=O)NCCSC(=O)[C@H](C)[C@H](O)CCF.
What is the InChIKey of S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate?
The InChIKey is DDGKUYQTIJQDCD-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H20FNO3S/c1-3-10(15)13-6-7-17-11(16)8(2)9(14)4-5-12/h8-9,14H,3-7H2,1-2H3,(H,13,15)/t8-,9-/m1/s1.
What are the key properties of S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate?
S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate has a molecular weight of 265.35 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate is sourced from PubChem (CID 59907794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).