2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid

C19H32N2O13 — CID 131857271

IUPAC2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]([C@H](OC(C)C(=O)O)[C@H](C=O)NC(C)=O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H32N2O13/c1-7(18(30)31)32-16(10(4-22)20-8(2)25)17(11(27)5-23)34-19-13(21-9(3)26)15(29)14(28)12(6-24)33-19/h4,7,10-17,19,23-24,27-29H,5-6H2,1-3H3,(H,20,25)(H,21,26)(H,30,31)/t7?,10-,11+,12+,13+,14+,15+,16+,17+,19-/m0/s1
InChIKeyLJPWQHXQPRJXES-WZXCOMMBSA-N
MW496.47 g/mol
LogP-4.77
Rot. Bonds13

About 2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid

2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid (PubChem CID 131857271) has the molecular formula C19H32N2O13 and a molecular weight of 496.47 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid
PubChem CID131857271
Molecular FormulaC19H32N2O13
Molecular Weight496.47 g/mol
Exact Mass496.19
IUPAC Name2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]([C@H](OC(C)C(=O)O)[C@H](C=O)NC(C)=O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H32N2O13/c1-7(18(30)31)32-16(10(4-22)20-8(2)25)17(11(27)5-23)34-19-13(21-9(3)26)15(29)14(28)12(6-24)33-19/h4,7,10-17,19,23-24,27-29H,5-6H2,1-3H3,(H,20,25)(H,21,26)(H,30,31)/t7?,10-,11+,12+,13+,14+,15+,16+,17+,19-/m0/s1
InChIKeyLJPWQHXQPRJXES-WZXCOMMBSA-N
XLogP-4.77
TPSA241.41 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.47
LogP ≤ 5-4.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid with MolForge

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Related Compounds

N-[(2S,3R,4R,5S,6R)-2-[(2R,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163199384
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162857828
(2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanoic acid
CID 102010750
N-[4,5,6-trihydroxy-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]acetamide
CID 5147968
N-[(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91851302
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58201950
N-[(2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71772049
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91851261
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91860466
N-[(2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6S)-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 131883142
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659071
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7573802

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid?
The IUPAC name of 2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid (CID 131857271) is 2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid.
What is the SMILES notation for 2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid?
The canonical SMILES for 2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid is CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](OC(C)C(=O)O)[C@H](C=O)NC(C)=O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid?
The InChIKey is LJPWQHXQPRJXES-WZXCOMMBSA-N. The full InChI is InChI=1S/C19H32N2O13/c1-7(18(30)31)32-16(10(4-22)20-8(2)25)17(11(27)5-23)34-19-13(21-9(3)26)15(29)14(28)12(6-24)33-19/h4,7,10-17,19,23-24,27-29H,5-6H2,1-3H3,(H,20,25)(H,21,26)(H,30,31)/t7?,10-,11+,12+,13+,14+,15+,16+,17+,19-/m0/s1.
What are the key properties of 2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid?
2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid has a molecular weight of 496.47 g/mol, XLogP of -4.77, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid is sourced from PubChem (CID 131857271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).