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

C18H21F2NO6 — CID 67995910

IUPAC(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid
SMILESO=C(/C=C/c1cc(F)ccc1F)N[C@@H]1CC[C@@H](C(=O)O)O[C@@H]1C[C@H](O)CO
InChIInChI=1S/C18H21F2NO6/c19-11-2-3-13(20)10(7-11)1-6-17(24)21-14-4-5-15(18(25)26)27-16(14)8-12(23)9-22/h1-3,6-7,12,14-16,22-23H,4-5,8-9H2,(H,21,24)(H,25,26)/b6-1+/t12-,14+,15-,16+/m0/s1
InChIKeyLIYFETYLOPCMNI-FVINEEAASA-N
MW385.36 g/mol
LogP0.84
Rot. Bonds7

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

(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 67995910) has the molecular formula C18H21F2NO6 and a molecular weight of 385.36 g/mol. Its IUPAC name is (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid
PubChem CID67995910
Molecular FormulaC18H21F2NO6
Molecular Weight385.36 g/mol
Exact Mass385.13
IUPAC Name(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid
SMILESO=C(/C=C/c1cc(F)ccc1F)N[C@@H]1CC[C@@H](C(=O)O)O[C@@H]1C[C@H](O)CO
InChIInChI=1S/C18H21F2NO6/c19-11-2-3-13(20)10(7-11)1-6-17(24)21-14-4-5-15(18(25)26)27-16(14)8-12(23)9-22/h1-3,6-7,12,14-16,22-23H,4-5,8-9H2,(H,21,24)(H,25,26)/b6-1+/t12-,14+,15-,16+/m0/s1
InChIKeyLIYFETYLOPCMNI-FVINEEAASA-N
XLogP0.84
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid (CID 67995910) is (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid is O=C(/C=C/c1cc(F)ccc1F)N[C@@H]1CC[C@@H](C(=O)O)O[C@@H]1C[C@H](O)CO.
What is the InChIKey of (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is LIYFETYLOPCMNI-FVINEEAASA-N. The full InChI is InChI=1S/C18H21F2NO6/c19-11-2-3-13(20)10(7-11)1-6-17(24)21-14-4-5-15(18(25)26)27-16(14)8-12(23)9-22/h1-3,6-7,12,14-16,22-23H,4-5,8-9H2,(H,21,24)(H,25,26)/b6-1+/t12-,14+,15-,16+/m0/s1.
What are the key properties of (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid?
(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 385.36 g/mol, XLogP of 0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 67995910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).