4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid

C20H34N4O11 — CID 22823781

About 4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid

4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid (PubChem CID 22823781) has the molecular formula C20H34N4O11 and a molecular weight of 506.51 g/mol. Its IUPAC name is 4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid
• PubChem CID: 22823781
• Molecular Formula: C20H34N4O11
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.22
• IUPAC Name: 4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](C=O)[C@@H](OC(C)C(=O)NCCC(=O)NCC(CCC(=O)O)C(N)=O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C20H34N4O11/c1-10(35-18(17(32)14(28)9-26)13(8-25)24-11(2)27)20(34)22-6-5-15(29)23-7-12(19(21)33)3-4-16(30)31/h8,10,12-14,17-18,26,28,32H,3-7,9H2,1-2H3,(H2,21,33)(H,22,34)(H,23,29)(H,24,27)(H,30,31)/t10?,12?,13-,14+,17+,18+/m0/s1
• InChIKey: GXOOIFYAECZHAF-MIZBPSQYSA-N
• XLogP: -4.23
• TPSA: 254.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	-4.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid?

The IUPAC name of 4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid (CID 22823781) is 4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for 4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid?

The canonical SMILES for 4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid is CC(=O)N[C@@H](C=O)[C@@H](OC(C)C(=O)NCCC(=O)NCC(CCC(=O)O)C(N)=O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid?

The InChIKey is GXOOIFYAECZHAF-MIZBPSQYSA-N. The full InChI is InChI=1S/C20H34N4O11/c1-10(35-18(17(32)14(28)9-26)13(8-25)24-11(2)27)20(34)22-6-5-15(29)23-7-12(19(21)33)3-4-16(30)31/h8,10,12-14,17-18,26,28,32H,3-7,9H2,1-2H3,(H2,21,33)(H,22,34)(H,23,29)(H,24,27)(H,30,31)/t10?,12?,13-,14+,17+,18+/m0/s1.

What are the key properties of 4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid?

4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid has a molecular weight of 506.51 g/mol, XLogP of -4.23, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoylamino]propanoylamino]methyl]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 22823781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).