(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C19H34N2O15 — CID 162068376

IUPAC(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,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]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C11H19NO9.C8H15NO6/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);4-8,10,12-14H,2H2,1H3,(H,9,11)/t5-,6+,7+,8+,9+,11?;4-,5-,6+,7-,8?/m01/s1
InChIKeyZATCPJQBSOBSMM-QCTYHNGUSA-N
MW530.48 g/mol
LogP-6.95
Rot. Bonds7

About (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 162068376) has the molecular formula C19H34N2O15 and a molecular weight of 530.48 g/mol. Its IUPAC name is (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID162068376
Molecular FormulaC19H34N2O15
Molecular Weight530.48 g/mol
Exact Mass530.20
IUPAC Name(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,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]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C11H19NO9.C8H15NO6/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);4-8,10,12-14H,2H2,1H3,(H,9,11)/t5-,6+,7+,8+,9+,11?;4-,5-,6+,7-,8?/m01/s1
InChIKeyZATCPJQBSOBSMM-QCTYHNGUSA-N
XLogP-6.95
TPSA296.03 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 5-6.95
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Analyze (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 101081623
5-acetamido-2-[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 5065953
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2,2,2-trideuterioacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71312959
(4S,5R,6R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91861728
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 176512040

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 162068376) is (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,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]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is ZATCPJQBSOBSMM-QCTYHNGUSA-N. The full InChI is InChI=1S/C11H19NO9.C8H15NO6/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);4-8,10,12-14H,2H2,1H3,(H,9,11)/t5-,6+,7+,8+,9+,11?;4-,5-,6+,7-,8?/m01/s1.
What are the key properties of (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 530.48 g/mol, XLogP of -6.95, 7 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 162068376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).