2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid

C15H23N3O10 — CID 71583976

About 2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid

2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid (PubChem CID 71583976) has the molecular formula C15H23N3O10 and a molecular weight of 405.36 g/mol. Its IUPAC name is 2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid
• PubChem CID: 71583976
• Molecular Formula: C15H23N3O10
• Molecular Weight: 405.36 g/mol
• Exact Mass: 405.14
• IUPAC Name: 2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid
• SMILES: CC(=O)N[C@H]1[C@@H](OC[C@@H]2NC(=O)[C@H](CC(=O)O)NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C15H23N3O10/c1-5(20)16-10-12(24)11(23)8(3-19)28-15(10)27-4-7-14(26)17-6(2-9(21)22)13(25)18-7/h6-8,10-12,15,19,23-24H,2-4H2,1H3,(H,16,20)(H,17,26)(H,18,25)(H,21,22)/t6-,7-,8+,10+,11-,12+,15-/m0/s1
• InChIKey: WLKVZPLLEIWOJM-YNRZGOLGSA-N
• XLogP: -4.60
• TPSA: 203.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.36
LogP ≤ 5	-4.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid (CID 71583976) is 2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid is CC(=O)N[C@H]1[C@@H](OC[C@@H]2NC(=O)[C@H](CC(=O)O)NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid?

The InChIKey is WLKVZPLLEIWOJM-YNRZGOLGSA-N. The full InChI is InChI=1S/C15H23N3O10/c1-5(20)16-10-12(24)11(23)8(3-19)28-15(10)27-4-7-14(26)17-6(2-9(21)22)13(25)18-7/h6-8,10-12,15,19,23-24H,2-4H2,1H3,(H,16,20)(H,17,26)(H,18,25)(H,21,22)/t6-,7-,8+,10+,11-,12+,15-/m0/s1.

What are the key properties of 2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid?

2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid has a molecular weight of 405.36 g/mol, XLogP of -4.60, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S)-5-[[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dioxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 71583976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).