[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate

C16H28N2O13 — CID 91255317

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate (PubChem CID 91255317) has the molecular formula C16H28N2O13 and a molecular weight of 456.40 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate
• PubChem CID: 91255317
• Molecular Formula: C16H28N2O13
• Molecular Weight: 456.40 g/mol
• Exact Mass: 456.16
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate
• SMILES: NC(=O)C[C@H](N)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C16H28N2O13/c17-4(1-7(18)20)14(26)28-3-6-8(21)9(22)12(25)16(30-6)31-13-5(2-19)29-15(27)11(24)10(13)23/h4-6,8-13,15-16,19,21-25,27H,1-3,17H2,(H2,18,20)/t4-,5+,6+,8+,9-,10+,11+,12+,13+,15+,16-/m0/s1
• InChIKey: DLUCRSDQQDSZCP-FVJKOCQFSA-N
• XLogP: -6.64
• TPSA: 264.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	456.40
LogP ≤ 5	-6.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate (CID 91255317) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate is NC(=O)C[C@H](N)C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate?

The InChIKey is DLUCRSDQQDSZCP-FVJKOCQFSA-N. The full InChI is InChI=1S/C16H28N2O13/c17-4(1-7(18)20)14(26)28-3-6-8(21)9(22)12(25)16(30-6)31-13-5(2-19)29-15(27)11(24)10(13)23/h4-6,8-13,15-16,19,21-25,27H,1-3,17H2,(H2,18,20)/t4-,5+,6+,8+,9-,10+,11+,12+,13+,15+,16-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate?

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate has a molecular weight of 456.40 g/mol, XLogP of -6.64, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (2S)-2,4-diamino-4-oxobutanoate is sourced from PubChem (CID 91255317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).