(6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid

C21H26N2O9 — CID 89146491

About (6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid

(6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid (PubChem CID 89146491) has the molecular formula C21H26N2O9 and a molecular weight of 450.44 g/mol. Its IUPAC name is (6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid
• PubChem CID: 89146491
• Molecular Formula: C21H26N2O9
• Molecular Weight: 450.44 g/mol
• Exact Mass: 450.16
• IUPAC Name: (6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid
• SMILES: C#CCOC1(C(=O)O)CC(O)C(NC(C)=O)[C@@H](C(O)C(O)CNC(=O)c2ccccc2)O1
• InChI: InChI=1S/C21H26N2O9/c1-3-9-31-21(20(29)30)10-14(25)16(23-12(2)24)18(32-21)17(27)15(26)11-22-19(28)13-7-5-4-6-8-13/h1,4-8,14-18,25-27H,9-11H2,2H3,(H,22,28)(H,23,24)(H,29,30)/t14?,15?,16?,17?,18-,21?/m0/s1
• InChIKey: RRVFUNMONBUYMM-RSQNZQOJSA-N
• XLogP: -1.78
• TPSA: 174.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.44
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid?

The IUPAC name of (6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid (CID 89146491) is (6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid.

What is the SMILES notation for (6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid?

The canonical SMILES for (6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid is C#CCOC1(C(=O)O)CC(O)C(NC(C)=O)[C@@H](C(O)C(O)CNC(=O)c2ccccc2)O1.

What is the InChIKey of (6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid?

The InChIKey is RRVFUNMONBUYMM-RSQNZQOJSA-N. The full InChI is InChI=1S/C21H26N2O9/c1-3-9-31-21(20(29)30)10-14(25)16(23-12(2)24)18(32-21)17(27)15(26)11-22-19(28)13-7-5-4-6-8-13/h1,4-8,14-18,25-27H,9-11H2,2H3,(H,22,28)(H,23,24)(H,29,30)/t14?,15?,16?,17?,18-,21?/m0/s1.

What are the key properties of (6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid?

(6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid has a molecular weight of 450.44 g/mol, XLogP of -1.78, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-acetamido-6-(3-benzamido-1,2-dihydroxypropyl)-4-hydroxy-2-prop-2-ynoxyoxane-2-carboxylic acid is sourced from PubChem (CID 89146491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).