N-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C12H23NO8 — CID 162985411

IUPACN-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](O[C@@H](CO)[C@H](C)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H23NO8/c1-5(16)7(3-14)20-12-9(13-6(2)17)11(19)10(18)8(4-15)21-12/h5,7-12,14-16,18-19H,3-4H2,1-2H3,(H,13,17)/t5-,7-,8+,9-,10+,11+,12+/m0/s1
InChIKeyRVQKKAGYGVTHJB-UOWIQSJTSA-N
MW309.32 g/mol
LogP-3.31
Rot. Bonds6

About N-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 162985411) has the molecular formula C12H23NO8 and a molecular weight of 309.32 g/mol. Its IUPAC name is N-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID162985411
Molecular FormulaC12H23NO8
Molecular Weight309.32 g/mol
Exact Mass309.14
IUPAC NameN-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](O[C@@H](CO)[C@H](C)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H23NO8/c1-5(16)7(3-14)20-12-9(13-6(2)17)11(19)10(18)8(4-15)21-12/h5,7-12,14-16,18-19H,3-4H2,1-2H3,(H,13,17)/t5-,7-,8+,9-,10+,11+,12+/m0/s1
InChIKeyRVQKKAGYGVTHJB-UOWIQSJTSA-N
XLogP-3.31
TPSA148.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.32
LogP ≤ 5-3.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 162985411) is N-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@H](O[C@@H](CO)[C@H](C)O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is RVQKKAGYGVTHJB-UOWIQSJTSA-N. The full InChI is InChI=1S/C12H23NO8/c1-5(16)7(3-14)20-12-9(13-6(2)17)11(19)10(18)8(4-15)21-12/h5,7-12,14-16,18-19H,3-4H2,1-2H3,(H,13,17)/t5-,7-,8+,9-,10+,11+,12+/m0/s1.
What are the key properties of N-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 309.32 g/mol, XLogP of -3.31, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4R,5S,6R)-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 162985411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).