(3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid

C19H33N3O13 — CID 11785547

About (3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid

(3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid (PubChem CID 11785547) has the molecular formula C19H33N3O13 and a molecular weight of 511.48 g/mol. Its IUPAC name is (3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid
• PubChem CID: 11785547
• Molecular Formula: C19H33N3O13
• Molecular Weight: 511.48 g/mol
• Exact Mass: 511.20
• IUPAC Name: (3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid
• SMILES: CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)[C@@H](N)CC(=O)O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C19H33N3O13/c1-6(25)21-12-14(29)16(9(5-24)34-18(12)32-2)35-19-15(30)11(13(28)8(4-23)33-19)22-17(31)7(20)3-10(26)27/h7-9,11-16,18-19,23-24,28-30H,3-5,20H2,1-2H3,(H,21,25)(H,22,31)(H,26,27)/t7-,8+,9+,11-,12+,13-,14+,15+,16+,18+,19-/m0/s1
• InChIKey: DEJQQLSQBDBXPR-ZHJPIZAVSA-N
• XLogP: -5.67
• TPSA: 259.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	-5.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid (CID 11785547) is (3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid is CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)[C@@H](N)CC(=O)O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of (3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid?

The InChIKey is DEJQQLSQBDBXPR-ZHJPIZAVSA-N. The full InChI is InChI=1S/C19H33N3O13/c1-6(25)21-12-14(29)16(9(5-24)34-18(12)32-2)35-19-15(30)11(13(28)8(4-23)33-19)22-17(31)7(20)3-10(26)27/h7-9,11-16,18-19,23-24,28-30H,3-5,20H2,1-2H3,(H,21,25)(H,22,31)(H,26,27)/t7-,8+,9+,11-,12+,13-,14+,15+,16+,18+,19-/m0/s1.

What are the key properties of (3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid?

(3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid has a molecular weight of 511.48 g/mol, XLogP of -5.67, 10 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]-3-amino-4-oxobutanoic acid is sourced from PubChem (CID 11785547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).