5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C20H33N3O12 — CID 70899478

About 5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 70899478) has the molecular formula C20H33N3O12 and a molecular weight of 507.49 g/mol. Its IUPAC name is 5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 70899478
• Molecular Formula: C20H33N3O12
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.21
• IUPAC Name: 5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(O)CC(CC(=O)NCCCC(N)C(=O)CC(=O)O)(C(=O)O)OC1C(O)C(O)CO
• InChI: InChI=1S/C20H33N3O12/c1-9(25)23-16-12(27)6-20(19(33)34,35-18(16)17(32)13(28)8-24)7-14(29)22-4-2-3-10(21)11(26)5-15(30)31/h10,12-13,16-18,24,27-28,32H,2-8,21H2,1H3,(H,22,29)(H,23,25)(H,30,31)(H,33,34)
• InChIKey: NJSVQMXMZCBCQG-UHFFFAOYSA-N
• XLogP: -4.16
• TPSA: 266.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 70899478) is 5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC(=O)NC1C(O)CC(CC(=O)NCCCC(N)C(=O)CC(=O)O)(C(=O)O)OC1C(O)C(O)CO.

What is the InChIKey of 5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is NJSVQMXMZCBCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O12/c1-9(25)23-16-12(27)6-20(19(33)34,35-18(16)17(32)13(28)8-24)7-14(29)22-4-2-3-10(21)11(26)5-15(30)31/h10,12-13,16-18,24,27-28,32H,2-8,21H2,1H3,(H,22,29)(H,23,25)(H,30,31)(H,33,34).

What are the key properties of 5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 507.49 g/mol, XLogP of -4.16, 14 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[2-[(4-amino-6-carboxy-5-oxohexyl)amino]-2-oxoethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 70899478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).