(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid

C44H50N4O9 — CID 162406613

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid (PubChem CID 162406613) has the molecular formula C44H50N4O9 and a molecular weight of 778.90 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid
• PubChem CID: 162406613
• Molecular Formula: C44H50N4O9
• Molecular Weight: 778.90 g/mol
• Exact Mass: 778.36
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cn1cc([C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)nn1)C(=O)O
• InChI: InChI=1S/C44H50N4O9/c1-44(2,3)57-43(51)45-36(42(49)50)25-48-24-35(46-47-48)38-40(54-28-33-20-12-6-13-21-33)41(55-29-34-22-14-7-15-23-34)39(53-27-32-18-10-5-11-19-32)37(56-38)30-52-26-31-16-8-4-9-17-31/h4-24,36-41H,25-30H2,1-3H3,(H,45,51)(H,49,50)/t36-,37+,38+,39+,40?,41-/m0/s1
• InChIKey: OHUVRRBSHRBPHO-JSUMSAFASA-N
• XLogP: 6.67
• TPSA: 152.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.90
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid (CID 162406613) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cn1cc([C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)nn1)C(=O)O.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid?

The InChIKey is OHUVRRBSHRBPHO-JSUMSAFASA-N. The full InChI is InChI=1S/C44H50N4O9/c1-44(2,3)57-43(51)45-36(42(49)50)25-48-24-35(46-47-48)38-40(54-28-33-20-12-6-13-21-33)41(55-29-34-22-14-7-15-23-34)39(53-27-32-18-10-5-11-19-32)37(56-38)30-52-26-31-16-8-4-9-17-31/h4-24,36-41H,25-30H2,1-3H3,(H,45,51)(H,49,50)/t36-,37+,38+,39+,40?,41-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid has a molecular weight of 778.90 g/mol, XLogP of 6.67, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 162406613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).