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

C18H24F2N2O7 — CID 90360402

IUPAC(2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)[C@@H](F)C1NCc1ccccc1
InChIInChI=1S/C18H24F2N2O7/c1-9(24)22-12-13(21-7-10-5-3-2-4-6-10)16(19)18(20,17(27)28)29-15(12)14(26)11(25)8-23/h2-6,11-16,21,23,25-26H,7-8H2,1H3,(H,22,24)(H,27,28)/t11-,12-,13?,14-,15?,16+,18-/m1/s1
InChIKeyTXMYZXLAFQJRDT-IFBRTUOASA-N
MW418.39 g/mol
LogP-1.15
Rot. Bonds8

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

(2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 90360402) has the molecular formula C18H24F2N2O7 and a molecular weight of 418.39 g/mol. Its IUPAC name is (2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID90360402
Molecular FormulaC18H24F2N2O7
Molecular Weight418.39 g/mol
Exact Mass418.16
IUPAC Name(2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)[C@@H](F)C1NCc1ccccc1
InChIInChI=1S/C18H24F2N2O7/c1-9(24)22-12-13(21-7-10-5-3-2-4-6-10)16(19)18(20,17(27)28)29-15(12)14(26)11(25)8-23/h2-6,11-16,21,23,25-26H,7-8H2,1H3,(H,22,24)(H,27,28)/t11-,12-,13?,14-,15?,16+,18-/m1/s1
InChIKeyTXMYZXLAFQJRDT-IFBRTUOASA-N
XLogP-1.15
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.39
LogP ≤ 5-1.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 90360402) is (2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)[C@@H](F)C1NCc1ccccc1.
What is the InChIKey of (2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is TXMYZXLAFQJRDT-IFBRTUOASA-N. The full InChI is InChI=1S/C18H24F2N2O7/c1-9(24)22-12-13(21-7-10-5-3-2-4-6-10)16(19)18(20,17(27)28)29-15(12)14(26)11(25)8-23/h2-6,11-16,21,23,25-26H,7-8H2,1H3,(H,22,24)(H,27,28)/t11-,12-,13?,14-,15?,16+,18-/m1/s1.
What are the key properties of (2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 418.39 g/mol, XLogP of -1.15, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 90360402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).