(3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid

C17H31NO11 — CID 174086393

About (3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid

(3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid (PubChem CID 174086393) has the molecular formula C17H31NO11 and a molecular weight of 425.43 g/mol. Its IUPAC name is (3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid
• PubChem CID: 174086393
• Molecular Formula: C17H31NO11
• Molecular Weight: 425.43 g/mol
• Exact Mass: 425.19
• IUPAC Name: (3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid
• SMILES: CC(=O)N[C@H]1C(OC(OC(C(=O)O)[C@H](C)O)[C@@H](O)CO)C(O)C(CO)OC1(C)C
• InChI: InChI=1S/C17H31NO11/c1-7(21)12(15(25)26)27-16(9(23)5-19)28-13-11(24)10(6-20)29-17(3,4)14(13)18-8(2)22/h7,9-14,16,19-21,23-24H,5-6H2,1-4H3,(H,18,22)(H,25,26)/t7-,9-,10?,11?,12?,13?,14-,16?/m0/s1
• InChIKey: XJNPMYCRKLTUIF-XDRALYAISA-N
• XLogP: -3.06
• TPSA: 195.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.43
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid (CID 174086393) is (3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid is CC(=O)N[C@H]1C(OC(OC(C(=O)O)[C@H](C)O)[C@@H](O)CO)C(O)C(CO)OC1(C)C.

What is the InChIKey of (3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid?

The InChIKey is XJNPMYCRKLTUIF-XDRALYAISA-N. The full InChI is InChI=1S/C17H31NO11/c1-7(21)12(15(25)26)27-16(9(23)5-19)28-13-11(24)10(6-20)29-17(3,4)14(13)18-8(2)22/h7,9-14,16,19-21,23-24H,5-6H2,1-4H3,(H,18,22)(H,25,26)/t7-,9-,10?,11?,12?,13?,14-,16?/m0/s1.

What are the key properties of (3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid?

(3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid has a molecular weight of 425.43 g/mol, XLogP of -3.06, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-1-[(3S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2,2-dimethyloxan-4-yl]oxy-2,3-dihydroxypropoxy]-3-hydroxybutanoic acid is sourced from PubChem (CID 174086393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).