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

C44H53NO9 — CID 11104600

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

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid (PubChem CID 11104600) has the molecular formula C44H53NO9 and a molecular weight of 739.91 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
• PubChem CID: 11104600
• Molecular Formula: C44H53NO9
• Molecular Weight: 739.91 g/mol
• Exact Mass: 739.37
• IUPAC Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](CCC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C44H53NO9/c1-44(2,3)54-43(48)45-36(42(46)47)25-16-26-37-39(50-28-33-19-10-5-11-20-33)41(52-30-35-23-14-7-15-24-35)40(51-29-34-21-12-6-13-22-34)38(53-37)31-49-27-32-17-8-4-9-18-32/h4-15,17-24,36-41H,16,25-31H2,1-3H3,(H,45,48)(H,46,47)/t36-,37+,38-,39+,40+,41-/m1/s1
• InChIKey: QATNTXDRODBTEJ-JGKGRTSOSA-N
• XLogP: 7.88
• TPSA: 121.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.91
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid (CID 11104600) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid.

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

The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid is CC(C)(C)OC(=O)N[C@H](CCC[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(=O)O.

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

The InChIKey is QATNTXDRODBTEJ-JGKGRTSOSA-N. The full InChI is InChI=1S/C44H53NO9/c1-44(2,3)54-43(48)45-36(42(46)47)25-16-26-37-39(50-28-33-19-10-5-11-20-33)41(52-30-35-23-14-7-15-24-35)40(51-29-34-21-12-6-13-22-34)38(53-37)31-49-27-32-17-8-4-9-18-32/h4-15,17-24,36-41H,16,25-31H2,1-3H3,(H,45,48)(H,46,47)/t36-,37+,38-,39+,40+,41-/m1/s1.

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

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid has a molecular weight of 739.91 g/mol, XLogP of 7.88, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid is sourced from PubChem (CID 11104600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).