(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C33H41NO8 — CID 11192484

About (2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 11192484) has the molecular formula C33H41NO8 and a molecular weight of 579.69 g/mol. Its IUPAC name is (2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• PubChem CID: 11192484
• Molecular Formula: C33H41NO8
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.28
• IUPAC Name: (2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• SMILES: COc1ccc(COCc2c(C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C)cc(C)c(OC)c2OCc2ccccc2)cc1
• InChI: InChI=1S/C33H41NO8/c1-22-17-25(18-28(31(35)36)34(5)32(37)42-33(2,3)4)27(21-40-19-24-13-15-26(38-6)16-14-24)30(29(22)39-7)41-20-23-11-9-8-10-12-23/h8-17,28H,18-21H2,1-7H3,(H,35,36)/t28-/m0/s1
• InChIKey: KFPPEQFANKCMKD-NDEPHWFRSA-N
• XLogP: 6.17
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 11192484) is (2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is COc1ccc(COCc2c(C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C)cc(C)c(OC)c2OCc2ccccc2)cc1.

What is the InChIKey of (2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The InChIKey is KFPPEQFANKCMKD-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H41NO8/c1-22-17-25(18-28(31(35)36)34(5)32(37)42-33(2,3)4)27(21-40-19-24-13-15-26(38-6)16-14-24)30(29(22)39-7)41-20-23-11-9-8-10-12-23/h8-17,28H,18-21H2,1-7H3,(H,35,36)/t28-/m0/s1.

What are the key properties of (2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

(2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 579.69 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxymethyl]-5-methyl-3-phenylmethoxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 11192484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).