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

C19H31N3O12 — CID 10962454

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

(2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid (PubChem CID 10962454) has the molecular formula C19H31N3O12 and a molecular weight of 493.47 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
• PubChem CID: 10962454
• Molecular Formula: C19H31N3O12
• Molecular Weight: 493.47 g/mol
• Exact Mass: 493.19
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
• SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H31N3O12/c1-7(16(28)22-10(18(30)31)4-5-12(25)26)20-17(29)8(2)33-15-13(21-9(3)24)19(32)34-11(6-23)14(15)27/h7-8,10-11,13-15,19,23,27,32H,4-6H2,1-3H3,(H,20,29)(H,21,24)(H,22,28)(H,25,26)(H,30,31)/t7-,8+,10+,11+,13+,14+,15+,19?/m0/s1
• InChIKey: ONWXTUROIDEFMO-QAQREVAFSA-N
• XLogP: -3.73
• TPSA: 241.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.47
LogP ≤ 5	-3.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid (CID 10962454) is (2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is ONWXTUROIDEFMO-QAQREVAFSA-N. The full InChI is InChI=1S/C19H31N3O12/c1-7(16(28)22-10(18(30)31)4-5-12(25)26)20-17(29)8(2)33-15-13(21-9(3)24)19(32)34-11(6-23)14(15)27/h7-8,10-11,13-15,19,23,27,32H,4-6H2,1-3H3,(H,20,29)(H,21,24)(H,22,28)(H,25,26)(H,30,31)/t7-,8+,10+,11+,13+,14+,15+,19?/m0/s1.

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

(2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid has a molecular weight of 493.47 g/mol, XLogP of -3.73, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 10962454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).