(2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

C22H27N3O15 — CID 101461634

IUPAC(2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(Oc3ccc([N+](=O)[O-])cc3)O[C@@H]2C(=O)O)O[C@H](C(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H27N3O15/c1-7(26)23-11-13(28)15(30)17(19(31)32)39-22(11)38-16-14(29)12(24-8(2)27)21(40-18(16)20(33)34)37-10-5-3-9(4-6-10)25(35)36/h3-6,11-18,21-22,28-30H,1-2H3,(H,23,26)(H,24,27)(H,31,32)(H,33,34)/t11-,12-,13-,14-,15-,16+,17+,18+,21?,22-/m1/s1
InChIKeyHXBJJUDUEJQZTO-ULTPHDPFSA-N
MW573.46 g/mol
LogP-2.93
Rot. Bonds9

About (2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 101461634) has the molecular formula C22H27N3O15 and a molecular weight of 573.46 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID101461634
Molecular FormulaC22H27N3O15
Molecular Weight573.46 g/mol
Exact Mass573.14
IUPAC Name(2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(Oc3ccc([N+](=O)[O-])cc3)O[C@@H]2C(=O)O)O[C@H](C(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H27N3O15/c1-7(26)23-11-13(28)15(30)17(19(31)32)39-22(11)38-16-14(29)12(24-8(2)27)21(40-18(16)20(33)34)37-10-5-3-9(4-6-10)25(35)36/h3-6,11-18,21-22,28-30H,1-2H3,(H,23,26)(H,24,27)(H,31,32)(H,33,34)/t11-,12-,13-,14-,15-,16+,17+,18+,21?,22-/m1/s1
InChIKeyHXBJJUDUEJQZTO-ULTPHDPFSA-N
XLogP-2.93
TPSA273.55 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.46
LogP ≤ 5-2.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

N-[(2S,5S)-2-[(3R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 126969118
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 102174066
N-[(2R,3S,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70171476
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide;hydrate
CID 74319428
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 102152595
N-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 98047019
5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid
CID 78171759
N-[(4aR,6S,7S,8R,8aR)-8-hydroxy-2,2-dimethyl-6-(4-nitrophenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7392778
N-[(4aR,6R,7S,8R,8aR)-8-hydroxy-2,2-dimethyl-6-(4-nitrophenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11901342
potassium [5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 50909627
sodium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 102379892
(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-2-carboxy-4-hydroxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 171126764

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 101461634) is (2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(Oc3ccc([N+](=O)[O-])cc3)O[C@@H]2C(=O)O)O[C@H](C(=O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is HXBJJUDUEJQZTO-ULTPHDPFSA-N. The full InChI is InChI=1S/C22H27N3O15/c1-7(26)23-11-13(28)15(30)17(19(31)32)39-22(11)38-16-14(29)12(24-8(2)27)21(40-18(16)20(33)34)37-10-5-3-9(4-6-10)25(35)36/h3-6,11-18,21-22,28-30H,1-2H3,(H,23,26)(H,24,27)(H,31,32)(H,33,34)/t11-,12-,13-,14-,15-,16+,17+,18+,21?,22-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
(2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 573.46 g/mol, XLogP of -2.93, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-(4-nitrophenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 101461634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).