(2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid

C19H33N3O11 — CID 54487096

About (2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid

(2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid (PubChem CID 54487096) has the molecular formula C19H33N3O11 and a molecular weight of 479.48 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid
• PubChem CID: 54487096
• Molecular Formula: C19H33N3O11
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.21
• IUPAC Name: (2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid
• SMILES: CC(=O)N[C@@H](C)C(=O)N(CC(C)O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)[C@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H33N3O11/c1-8(32-16-14(20)19(31)33-12(7-23)15(16)27)6-22(17(28)9(2)21-10(3)24)11(18(29)30)4-5-13(25)26/h8-9,11-12,14-16,19,23,27,31H,4-7,20H2,1-3H3,(H,21,24)(H,25,26)(H,29,30)/t8?,9-,11+,12+,14+,15+,16+,19-/m0/s1
• InChIKey: XTCATNYPRIDROD-AKPIEYTOSA-N
• XLogP: -3.17
• TPSA: 229.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid (CID 54487096) is (2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid is CC(=O)N[C@@H](C)C(=O)N(CC(C)O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)[C@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid?

The InChIKey is XTCATNYPRIDROD-AKPIEYTOSA-N. The full InChI is InChI=1S/C19H33N3O11/c1-8(32-16-14(20)19(31)33-12(7-23)15(16)27)6-22(17(28)9(2)21-10(3)24)11(18(29)30)4-5-13(25)26/h8-9,11-12,14-16,19,23,27,31H,4-7,20H2,1-3H3,(H,21,24)(H,25,26)(H,29,30)/t8?,9-,11+,12+,14+,15+,16+,19-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid?

(2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid has a molecular weight of 479.48 g/mol, XLogP of -3.17, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-acetamidopropanoyl]-[2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropyl]amino]pentanedioic acid is sourced from PubChem (CID 54487096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).