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

C22H42N2O18 — CID 158802071

IUPACacetic 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
SMILESCC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.CC(=O)O.CC(=O)O.CC(=O)O
InChIInChI=1S/2C8H15NO6.3C2H4O2/c2*1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;3*1-2(3)4/h2*4-8,10,12-14H,2H2,1H3,(H,9,11);3*1H3,(H,3,4)/t4-,5-,6+,7-,8?;4-,5-,6-,7-,8?;;;/m11.../s1
InChIKeyITPMVNKSWSIDKR-FPKQCXMMSA-N
MW622.57 g/mol
LogP-5.88
Rot. Bonds4

About 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

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 (PubChem CID 158802071) has the molecular formula C22H42N2O18 and a molecular weight of 622.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID158802071
Molecular FormulaC22H42N2O18
Molecular Weight622.57 g/mol
Exact Mass622.24
IUPAC Nameacetic 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
SMILESCC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.CC(=O)O.CC(=O)O.CC(=O)O
InChIInChI=1S/2C8H15NO6.3C2H4O2/c2*1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;3*1-2(3)4/h2*4-8,10,12-14H,2H2,1H3,(H,9,11);3*1H3,(H,3,4)/t4-,5-,6+,7-,8?;4-,5-,6-,7-,8?;;;/m11.../s1
InChIKeyITPMVNKSWSIDKR-FPKQCXMMSA-N
XLogP-5.88
TPSA350.40 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.57
LogP ≤ 5-5.88
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

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-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
molecular hydrogen;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158718880
ethene;N-[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 157487416
N-[(2R,3S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 131118562
phosphoric acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 135349447
sulfuric acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138697730
3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 142592620
2-amino-3-hydroxypropanoic acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 175012918
N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;trioxathietane 4,4-dioxide
CID 159096116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.CC(=O)O.CC(=O)O.CC(=O)O.
What is the InChIKey of 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?
The InChIKey is ITPMVNKSWSIDKR-FPKQCXMMSA-N. The full InChI is InChI=1S/2C8H15NO6.3C2H4O2/c2*1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;3*1-2(3)4/h2*4-8,10,12-14H,2H2,1H3,(H,9,11);3*1H3,(H,3,4)/t4-,5-,6+,7-,8?;4-,5-,6-,7-,8?;;;/m11.../s1.
What are the key properties of 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?
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 has a molecular weight of 622.57 g/mol, XLogP of -5.88, 4 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158802071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).