(2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid

C18H23F2NO5 — CID 67996153

IUPAC(2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](NCC=Cc2cc(F)ccc2F)[C@@H](C[C@H](O)CO)O1
InChIInChI=1S/C18H23F2NO5/c19-12-3-4-14(20)11(8-12)2-1-7-21-15-5-6-16(18(24)25)26-17(15)9-13(23)10-22/h1-4,8,13,15-17,21-23H,5-7,9-10H2,(H,24,25)/t13-,15+,16-,17+/m0/s1
InChIKeyATRVXCNICBFEEB-PQEBFOHHSA-N
MW371.38 g/mol
LogP1.31
Rot. Bonds8

About (2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid

(2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 67996153) has the molecular formula C18H23F2NO5 and a molecular weight of 371.38 g/mol. Its IUPAC name is (2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid
PubChem CID67996153
Molecular FormulaC18H23F2NO5
Molecular Weight371.38 g/mol
Exact Mass371.15
IUPAC Name(2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](NCC=Cc2cc(F)ccc2F)[C@@H](C[C@H](O)CO)O1
InChIInChI=1S/C18H23F2NO5/c19-12-3-4-14(20)11(8-12)2-1-7-21-15-5-6-16(18(24)25)26-17(15)9-13(23)10-22/h1-4,8,13,15-17,21-23H,5-7,9-10H2,(H,24,25)/t13-,15+,16-,17+/m0/s1
InChIKeyATRVXCNICBFEEB-PQEBFOHHSA-N
XLogP1.31
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid (CID 67996153) is (2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid is O=C(O)[C@@H]1CC[C@@H](NCC=Cc2cc(F)ccc2F)[C@@H](C[C@H](O)CO)O1.
What is the InChIKey of (2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is ATRVXCNICBFEEB-PQEBFOHHSA-N. The full InChI is InChI=1S/C18H23F2NO5/c19-12-3-4-14(20)11(8-12)2-1-7-21-15-5-6-16(18(24)25)26-17(15)9-13(23)10-22/h1-4,8,13,15-17,21-23H,5-7,9-10H2,(H,24,25)/t13-,15+,16-,17+/m0/s1.
What are the key properties of (2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid?
(2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 371.38 g/mol, XLogP of 1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 67996153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).