(4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid

C14H18FNO4 — CID 134832356

IUPAC(4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid
SMILESCC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H](O)CCC(=O)O
InChIInChI=1S/C14H18FNO4/c1-9(17)16-12(13(18)5-6-14(19)20)8-10-3-2-4-11(15)7-10/h2-4,7,12-13,18H,5-6,8H2,1H3,(H,16,17)(H,19,20)/t12-,13-/m0/s1
InChIKeyKSPQIWPJLBHNSE-STQMWFEESA-N
MW283.30 g/mol
LogP1.10
Rot. Bonds7

About (4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid

(4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid (PubChem CID 134832356) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is (4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid.

Molecular Properties

Compound Name(4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid
PubChem CID134832356
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name(4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid
SMILESCC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H](O)CCC(=O)O
InChIInChI=1S/C14H18FNO4/c1-9(17)16-12(13(18)5-6-14(19)20)8-10-3-2-4-11(15)7-10/h2-4,7,12-13,18H,5-6,8H2,1H3,(H,16,17)(H,19,20)/t12-,13-/m0/s1
InChIKeyKSPQIWPJLBHNSE-STQMWFEESA-N
XLogP1.10
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid?
The IUPAC name of (4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid (CID 134832356) is (4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid.
What is the SMILES notation for (4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid?
The canonical SMILES for (4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid is CC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H](O)CCC(=O)O.
What is the InChIKey of (4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid?
The InChIKey is KSPQIWPJLBHNSE-STQMWFEESA-N. The full InChI is InChI=1S/C14H18FNO4/c1-9(17)16-12(13(18)5-6-14(19)20)8-10-3-2-4-11(15)7-10/h2-4,7,12-13,18H,5-6,8H2,1H3,(H,16,17)(H,19,20)/t12-,13-/m0/s1.
What are the key properties of (4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid?
(4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid has a molecular weight of 283.30 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-acetamido-6-(3-fluorophenyl)-4-hydroxyhexanoic acid is sourced from PubChem (CID 134832356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).