(2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C23H34FNO9 — CID 144853475

IUPAC(2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(C)OCC(C)(C)OCCC(=O)Nc1cc(COF)ccc1OC1C[C@@H](O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C23H34FNO9/c1-14(2)30-13-23(3,4)31-8-7-20(27)25-17-9-15(12-32-24)5-6-18(17)33-21-11-16(26)10-19(34-21)22(28)29/h5-6,9,14,16,19,21,26H,7-8,10-13H2,1-4H3,(H,25,27)(H,28,29)/t16-,19-,21?/m0/s1
InChIKeyUWSDKTGVBCDOLR-ZRAKIVDLSA-N
MW487.52 g/mol
LogP2.97
Rot. Bonds13

About (2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid

(2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 144853475) has the molecular formula C23H34FNO9 and a molecular weight of 487.52 g/mol. Its IUPAC name is (2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID144853475
Molecular FormulaC23H34FNO9
Molecular Weight487.52 g/mol
Exact Mass487.22
IUPAC Name(2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(C)OCC(C)(C)OCCC(=O)Nc1cc(COF)ccc1OC1C[C@@H](O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C23H34FNO9/c1-14(2)30-13-23(3,4)31-8-7-20(27)25-17-9-15(12-32-24)5-6-18(17)33-21-11-16(26)10-19(34-21)22(28)29/h5-6,9,14,16,19,21,26H,7-8,10-13H2,1-4H3,(H,25,27)(H,28,29)/t16-,19-,21?/m0/s1
InChIKeyUWSDKTGVBCDOLR-ZRAKIVDLSA-N
XLogP2.97
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 144853475) is (2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid is CC(C)OCC(C)(C)OCCC(=O)Nc1cc(COF)ccc1OC1C[C@@H](O)C[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is UWSDKTGVBCDOLR-ZRAKIVDLSA-N. The full InChI is InChI=1S/C23H34FNO9/c1-14(2)30-13-23(3,4)31-8-7-20(27)25-17-9-15(12-32-24)5-6-18(17)33-21-11-16(26)10-19(34-21)22(28)29/h5-6,9,14,16,19,21,26H,7-8,10-13H2,1-4H3,(H,25,27)(H,28,29)/t16-,19-,21?/m0/s1.
What are the key properties of (2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
(2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 487.52 g/mol, XLogP of 2.97, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-6-[4-(fluorooxymethyl)-2-[3-(2-methyl-1-propan-2-yloxypropan-2-yl)oxypropanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 144853475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).