(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid

C17H21F2NO4 — CID 69184319

IUPAC(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](NC/C=C/c2cc(F)ccc2F)[C@@H](CCO)O1
InChIInChI=1S/C17H21F2NO4/c18-12-3-4-13(19)11(10-12)2-1-8-20-14-5-6-16(17(22)23)24-15(14)7-9-21/h1-4,10,14-16,20-21H,5-9H2,(H,22,23)/b2-1+/t14-,15-,16+/m1/s1
InChIKeyUJBVSUFEFVPLFO-BLSRWMIASA-N
MW341.35 g/mol
LogP1.95
Rot. Bonds7

About (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid

(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid (PubChem CID 69184319) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid
PubChem CID69184319
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](NC/C=C/c2cc(F)ccc2F)[C@@H](CCO)O1
InChIInChI=1S/C17H21F2NO4/c18-12-3-4-13(19)11(10-12)2-1-8-20-14-5-6-16(17(22)23)24-15(14)7-9-21/h1-4,10,14-16,20-21H,5-9H2,(H,22,23)/b2-1+/t14-,15-,16+/m1/s1
InChIKeyUJBVSUFEFVPLFO-BLSRWMIASA-N
XLogP1.95
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid (CID 69184319) is (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid is O=C(O)[C@@H]1CC[C@@H](NC/C=C/c2cc(F)ccc2F)[C@@H](CCO)O1.
What is the InChIKey of (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid?
The InChIKey is UJBVSUFEFVPLFO-BLSRWMIASA-N. The full InChI is InChI=1S/C17H21F2NO4/c18-12-3-4-13(19)11(10-12)2-1-8-20-14-5-6-16(17(22)23)24-15(14)7-9-21/h1-4,10,14-16,20-21H,5-9H2,(H,22,23)/b2-1+/t14-,15-,16+/m1/s1.
What are the key properties of (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid?
(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid has a molecular weight of 341.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 69184319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).