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

C19H33N3O12 — CID 91848523

IUPAC(4R,5R,6R)-5-acetamido-6-[(1R,2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-aminopropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@@H](O[C@@H](C)[C@@H](N)[C@H]2OC(O)(C(=O)O)C[C@@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H33N3O12/c1-6(32-17-13(22-8(3)25)15(28)14(27)10(5-23)33-17)11(20)16-12(21-7(2)24)9(26)4-19(31,34-16)18(29)30/h6,9-17,23,26-28,31H,4-5,20H2,1-3H3,(H,21,24)(H,22,25)(H,29,30)/t6-,9+,10+,11+,12+,13+,14+,15+,16+,17-,19?/m0/s1
InChIKeyHQTNLZOEXBDTNZ-YQAOZSAQSA-N
MW495.48 g/mol
LogP-4.91
Rot. Bonds8

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

(4R,5R,6R)-5-acetamido-6-[(1R,2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-aminopropyl]-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 91848523) has the molecular formula C19H33N3O12 and a molecular weight of 495.48 g/mol. Its IUPAC name is (4R,5R,6R)-5-acetamido-6-[(1R,2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-aminopropyl]-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,6R)-5-acetamido-6-[(1R,2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-aminopropyl]-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID91848523
Molecular FormulaC19H33N3O12
Molecular Weight495.48 g/mol
Exact Mass495.21
IUPAC Name(4R,5R,6R)-5-acetamido-6-[(1R,2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-aminopropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@@H](O[C@@H](C)[C@@H](N)[C@H]2OC(O)(C(=O)O)C[C@@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H33N3O12/c1-6(32-17-13(22-8(3)25)15(28)14(27)10(5-23)33-17)11(20)16-12(21-7(2)24)9(26)4-19(31,34-16)18(29)30/h6,9-17,23,26-28,31H,4-5,20H2,1-3H3,(H,21,24)(H,22,25)(H,29,30)/t6-,9+,10+,11+,12+,13+,14+,15+,16+,17-,19?/m0/s1
InChIKeyHQTNLZOEXBDTNZ-YQAOZSAQSA-N
XLogP-4.91
TPSA250.36 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500495.48
LogP ≤ 5-4.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(2S,3R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 101084997
(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 10914240
(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 102145406
(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
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methyl-4-oxopentan-2-yl)oxyoxan-3-yl]acetamide
CID 59751648
(2S,4S,5R,6R)-5-acetamido-2-[(3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 101366234
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
N-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659073
(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
(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-aminobutanoic acid
CID 11016372
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-5-acetamido-6-[(1R,2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-aminopropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (4R,5R,6R)-5-acetamido-6-[(1R,2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-aminopropyl]-2,4-dihydroxyoxane-2-carboxylic acid (CID 91848523) is (4R,5R,6R)-5-acetamido-6-[(1R,2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-aminopropyl]-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (4R,5R,6R)-5-acetamido-6-[(1R,2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-aminopropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (4R,5R,6R)-5-acetamido-6-[(1R,2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-aminopropyl]-2,4-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@@H](O[C@@H](C)[C@@H](N)[C@H]2OC(O)(C(=O)O)C[C@@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (4R,5R,6R)-5-acetamido-6-[(1R,2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-aminopropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is HQTNLZOEXBDTNZ-YQAOZSAQSA-N. The full InChI is InChI=1S/C19H33N3O12/c1-6(32-17-13(22-8(3)25)15(28)14(27)10(5-23)33-17)11(20)16-12(21-7(2)24)9(26)4-19(31,34-16)18(29)30/h6,9-17,23,26-28,31H,4-5,20H2,1-3H3,(H,21,24)(H,22,25)(H,29,30)/t6-,9+,10+,11+,12+,13+,14+,15+,16+,17-,19?/m0/s1.
What are the key properties of (4R,5R,6R)-5-acetamido-6-[(1R,2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-aminopropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
(4R,5R,6R)-5-acetamido-6-[(1R,2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-aminopropyl]-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 495.48 g/mol, XLogP of -4.91, 8 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-5-acetamido-6-[(1R,2S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-aminopropyl]-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91848523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).