(4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C18H23F2N3O8 — CID 118933936

IUPAC(4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(F)(C(=O)O)C(F)[C@@H]1NC(=O)Nc1ccccc1
InChIInChI=1S/C18H23F2N3O8/c1-8(25)21-11-12(23-17(30)22-9-5-3-2-4-6-9)15(19)18(20,16(28)29)31-14(11)13(27)10(26)7-24/h2-6,10-15,24,26-27H,7H2,1H3,(H,21,25)(H,28,29)(H2,22,23,30)/t10-,11-,12-,13-,14-,15?,18?/m1/s1
InChIKeyHBYZGHKVSWKBOI-OBUBQFKYSA-N
MW447.39 g/mol
LogP-1.12
Rot. Bonds7

About (4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 118933936) has the molecular formula C18H23F2N3O8 and a molecular weight of 447.39 g/mol. Its IUPAC name is (4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID118933936
Molecular FormulaC18H23F2N3O8
Molecular Weight447.39 g/mol
Exact Mass447.15
IUPAC Name(4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(F)(C(=O)O)C(F)[C@@H]1NC(=O)Nc1ccccc1
InChIInChI=1S/C18H23F2N3O8/c1-8(25)21-11-12(23-17(30)22-9-5-3-2-4-6-9)15(19)18(20,16(28)29)31-14(11)13(27)10(26)7-24/h2-6,10-15,24,26-27H,7H2,1H3,(H,21,25)(H,28,29)(H2,22,23,30)/t10-,11-,12-,13-,14-,15?,18?/m1/s1
InChIKeyHBYZGHKVSWKBOI-OBUBQFKYSA-N
XLogP-1.12
TPSA177.45 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 5-1.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 118933936) is (4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(F)(C(=O)O)C(F)[C@@H]1NC(=O)Nc1ccccc1.
What is the InChIKey of (4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is HBYZGHKVSWKBOI-OBUBQFKYSA-N. The full InChI is InChI=1S/C18H23F2N3O8/c1-8(25)21-11-12(23-17(30)22-9-5-3-2-4-6-9)15(19)18(20,16(28)29)31-14(11)13(27)10(26)7-24/h2-6,10-15,24,26-27H,7H2,1H3,(H,21,25)(H,28,29)(H2,22,23,30)/t10-,11-,12-,13-,14-,15?,18?/m1/s1.
What are the key properties of (4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 447.39 g/mol, XLogP of -1.12, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-5-acetamido-2,3-difluoro-4-(phenylcarbamoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 118933936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).