(2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

C27H50N4O18 — CID 87864751

About (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

(2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide (PubChem CID 87864751) has the molecular formula C27H50N4O18 and a molecular weight of 718.71 g/mol. Its IUPAC name is (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
• PubChem CID: 87864751
• Molecular Formula: C27H50N4O18
• Molecular Weight: 718.71 g/mol
• Exact Mass: 718.31
• IUPAC Name: (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
• SMILES: CC(=O)N(CC(C)O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)[C@@H](C)C(=O)O.CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.N[C@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C14H26N2O8.C8H15NO6.C5H9NO4/c1-6(4-16(8(3)18)7(2)13(20)21)23-12-10(15)14(22)24-9(5-17)11(12)19;1-4(12)9-5(2-10)7(14)8(15)6(13)3-11;6-3(5(9)10)1-2-4(7)8/h6-7,9-12,14,17,19,22H,4-5,15H2,1-3H3,(H,20,21);2,5-8,11,13-15H,3H2,1H3,(H,9,12);3H,1-2,6H2,(H,7,8)(H,9,10)/t6?,7-,9+,10+,11+,12+,14-;5-,6+,7+,8+;3-/m001/s1
• InChIKey: JQJXHRDVYYKXQE-GWYPCMBXSA-N
• XLogP: -6.49
• TPSA: 390.49 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.71
LogP ≤ 5	-6.49
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?

The IUPAC name of (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide (CID 87864751) is (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide.

What is the SMILES notation for (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?

The canonical SMILES for (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide is CC(=O)N(CC(C)O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)[C@@H](C)C(=O)O.CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.N[C@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?

The InChIKey is JQJXHRDVYYKXQE-GWYPCMBXSA-N. The full InChI is InChI=1S/C14H26N2O8.C8H15NO6.C5H9NO4/c1-6(4-16(8(3)18)7(2)13(20)21)23-12-10(15)14(22)24-9(5-17)11(12)19;1-4(12)9-5(2-10)7(14)8(15)6(13)3-11;6-3(5(9)10)1-2-4(7)8/h6-7,9-12,14,17,19,22H,4-5,15H2,1-3H3,(H,20,21);2,5-8,11,13-15H,3H2,1H3,(H,9,12);3H,1-2,6H2,(H,7,8)(H,9,10)/t6?,7-,9+,10+,11+,12+,14-;5-,6+,7+,8+;3-/m001/s1.

What are the key properties of (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?

(2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide has a molecular weight of 718.71 g/mol, XLogP of -6.49, 17 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[acetyl-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]propanoic acid;(2R)-2-aminopentanedioic acid;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide is sourced from PubChem (CID 87864751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).