(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid

C32H55N3O40S5 — CID 174817994

About (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid

(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid (PubChem CID 174817994) has the molecular formula C32H55N3O40S5 and a molecular weight of 1282.11 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid
• PubChem CID: 174817994
• Molecular Formula: C32H55N3O40S5
• Molecular Weight: 1282.11 g/mol
• Exact Mass: 1281.10
• IUPAC Name: (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](COS(=O)(=O)O)O[C@H]1O.CC(O)[C@H](C)[C@H](N)C(=O)O
• InChI: InChI=1S/C26H42N2O37S5.C6H13NO3/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-55-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66(40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,50)51)11(33)10(32)17(61-25)21(35)36;1-3(4(2)8)5(7)6(9)10/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);3-5,8H,7H2,1-2H3,(H,9,10)/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16+,17-,18+,19-,20+,23-,24+,25+,26-;3-,4?,5-/m10/s1
• InChIKey: OZWZYNLPFIQZAE-ONSXPFDHSA-N
• XLogP: -11.30
• TPSA: 694.04 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.11
LogP ≤ 5	-11.30
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid?

The IUPAC name of (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid (CID 174817994) is (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid.

What is the SMILES notation for (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid?

The canonical SMILES for (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid is CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](COS(=O)(=O)O)O[C@H]1O.CC(O)[C@H](C)[C@H](N)C(=O)O.

What is the InChIKey of (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid?

The InChIKey is OZWZYNLPFIQZAE-ONSXPFDHSA-N. The full InChI is InChI=1S/C26H42N2O37S5.C6H13NO3/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-55-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66(40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,50)51)11(33)10(32)17(61-25)21(35)36;1-3(4(2)8)5(7)6(9)10/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);3-5,8H,7H2,1-2H3,(H,9,10)/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16+,17-,18+,19-,20+,23-,24+,25+,26-;3-,4?,5-/m10/s1.

What are the key properties of (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid?

(2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid has a molecular weight of 1282.11 g/mol, XLogP of -11.30, 24 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-2-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid;(2S,3R)-2-amino-4-hydroxy-3-methylpentanoic acid is sourced from PubChem (CID 174817994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).