2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid

C17H29NO14 — CID 68934950

About 2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid

2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid (PubChem CID 68934950) has the molecular formula C17H29NO14 and a molecular weight of 471.41 g/mol. Its IUPAC name is 2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid
• PubChem CID: 68934950
• Molecular Formula: C17H29NO14
• Molecular Weight: 471.41 g/mol
• Exact Mass: 471.16
• IUPAC Name: 2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid
• SMILES: NC(CCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O
• InChI: InChI=1S/C17H29NO14/c18-6(15(27)28)1-2-9(22)30-14-11(24)8(4-20)31-17(14,5-21)32-16-13(26)12(25)10(23)7(3-19)29-16/h6-8,10-14,16,19-21,23-26H,1-5,18H2,(H,27,28)/t6?,7-,8-,10-,11-,12+,13-,14+,16-,17+/m1/s1
• InChIKey: KBHYSZGVFJYYRQ-RPFSBUOISA-N
• XLogP: -5.65
• TPSA: 258.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	471.41
LogP ≤ 5	-5.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid (CID 68934950) is 2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid is NC(CCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O.

What is the InChIKey of 2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid?

The InChIKey is KBHYSZGVFJYYRQ-RPFSBUOISA-N. The full InChI is InChI=1S/C17H29NO14/c18-6(15(27)28)1-2-9(22)30-14-11(24)8(4-20)31-17(14,5-21)32-16-13(26)12(25)10(23)7(3-19)29-16/h6-8,10-14,16,19-21,23-26H,1-5,18H2,(H,27,28)/t6?,7-,8-,10-,11-,12+,13-,14+,16-,17+/m1/s1.

What are the key properties of 2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid?

2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid has a molecular weight of 471.41 g/mol, XLogP of -5.65, 10 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 68934950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).