(2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C19H25F2NO7 — CID 148828885

IUPAC(2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)C[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)C(F)[C@H]1NCc1ccccc1
InChIInChI=1S/C19H25F2NO7/c1-10(24)7-12-14(22-8-11-5-3-2-4-6-11)17(20)19(21,18(27)28)29-16(12)15(26)13(25)9-23/h2-6,12-17,22-23,25-26H,7-9H2,1H3,(H,27,28)/t12-,13-,14+,15-,16?,17?,19-/m1/s1
InChIKeyOTGYTUCCYWMYGO-VPGMQFARSA-N
MW417.41 g/mol
LogP-0.06
Rot. Bonds9

About (2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 148828885) has the molecular formula C19H25F2NO7 and a molecular weight of 417.41 g/mol. Its IUPAC name is (2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID148828885
Molecular FormulaC19H25F2NO7
Molecular Weight417.41 g/mol
Exact Mass417.16
IUPAC Name(2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)C[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)C(F)[C@H]1NCc1ccccc1
InChIInChI=1S/C19H25F2NO7/c1-10(24)7-12-14(22-8-11-5-3-2-4-6-11)17(20)19(21,18(27)28)29-16(12)15(26)13(25)9-23/h2-6,12-17,22-23,25-26H,7-9H2,1H3,(H,27,28)/t12-,13-,14+,15-,16?,17?,19-/m1/s1
InChIKeyOTGYTUCCYWMYGO-VPGMQFARSA-N
XLogP-0.06
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3R,4R,5R,6R)-5-acetamido-4-amino-N-benzyl-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
CID 118736932
(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(2R)-2,3-dihydroxypropyl]oxane-2-carboxylic acid
CID 67995658
(2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2R)-2,3-dihydroxypropyl]oxane-2-carboxylic acid
CID 67995661
(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid
CID 67996151
(2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid
CID 67996153
(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2,3-dihydroxypropyl)oxane-2-carboxylic acid
CID 67996160
(2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-(2,3-dihydroxypropyl)oxane-2-carboxylic acid
CID 67996162
(5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid
CID 67996477
(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1,3-dihydroxypropyl]oxane-2-carboxylic acid
CID 67996478
(2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid
CID 67996481
(2R,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 68103585
(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid
CID 69184319

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 148828885) is (2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)C[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)C(F)[C@H]1NCc1ccccc1.
What is the InChIKey of (2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is OTGYTUCCYWMYGO-VPGMQFARSA-N. The full InChI is InChI=1S/C19H25F2NO7/c1-10(24)7-12-14(22-8-11-5-3-2-4-6-11)17(20)19(21,18(27)28)29-16(12)15(26)13(25)9-23/h2-6,12-17,22-23,25-26H,7-9H2,1H3,(H,27,28)/t12-,13-,14+,15-,16?,17?,19-/m1/s1.
What are the key properties of (2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 417.41 g/mol, XLogP of -0.06, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-4-(benzylamino)-2,3-difluoro-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 148828885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).