[(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium

C12H21F2N2O7+ — CID 140611367

IUPAC[(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1C(F)(F)C[C@@H]([NH3+])C(=O)O
InChIInChI=1S/C12H20F2N2O7/c1-4(18)16-7-9(20)8(19)6(3-17)23-10(7)12(13,14)2-5(15)11(21)22/h5-10,17,19-20H,2-3,15H2,1H3,(H,16,18)(H,21,22)/p+1/t5-,6-,7-,8+,9-,10+/m1/s1
InChIKeyBVDYZLLBYAUASS-JQRWTQJCSA-O
MW343.30 g/mol
LogP-3.31
Rot. Bonds6

About [(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium

[(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium (PubChem CID 140611367) has the molecular formula C12H21F2N2O7+ and a molecular weight of 343.30 g/mol. Its IUPAC name is [(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium.

Molecular Properties

Compound Name[(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium
PubChem CID140611367
Molecular FormulaC12H21F2N2O7+
Molecular Weight343.30 g/mol
Exact Mass343.13
IUPAC Name[(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1C(F)(F)C[C@@H]([NH3+])C(=O)O
InChIInChI=1S/C12H20F2N2O7/c1-4(18)16-7-9(20)8(19)6(3-17)23-10(7)12(13,14)2-5(15)11(21)22/h5-10,17,19-20H,2-3,15H2,1H3,(H,16,18)(H,21,22)/p+1/t5-,6-,7-,8+,9-,10+/m1/s1
InChIKeyBVDYZLLBYAUASS-JQRWTQJCSA-O
XLogP-3.31
TPSA163.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.30
LogP ≤ 5-3.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze [(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium with MolForge

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Related Compounds

(2S)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoic acid
CID 57411432
acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(3R)-2-tert-butyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 130402782
N-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
CID 70004972
2-amino-3-hydroxypropanoic acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 175012918
ethene;N-[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 157487416
molecular hydrogen;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158718880
N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
CID 90277174

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium?
The IUPAC name of [(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium (CID 140611367) is [(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium.
What is the SMILES notation for [(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium?
The canonical SMILES for [(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium is CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1C(F)(F)C[C@@H]([NH3+])C(=O)O.
What is the InChIKey of [(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium?
The InChIKey is BVDYZLLBYAUASS-JQRWTQJCSA-O. The full InChI is InChI=1S/C12H20F2N2O7/c1-4(18)16-7-9(20)8(19)6(3-17)23-10(7)12(13,14)2-5(15)11(21)22/h5-10,17,19-20H,2-3,15H2,1H3,(H,16,18)(H,21,22)/p+1/t5-,6-,7-,8+,9-,10+/m1/s1.
What are the key properties of [(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium?
[(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium has a molecular weight of 343.30 g/mol, XLogP of -3.31, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-carboxy-3,3-difluoropropyl]azanium is sourced from PubChem (CID 140611367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).