(4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate

C31H33F3N4O7 — CID 162591355

About (4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate

(4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate (PubChem CID 162591355) has the molecular formula C31H33F3N4O7 and a molecular weight of 630.62 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate
• PubChem CID: 162591355
• Molecular Formula: C31H33F3N4O7
• Molecular Weight: 630.62 g/mol
• Exact Mass: 630.23
• IUPAC Name: (4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate
• SMILES: CCC(C)(C)OC(=O)N[C@H](Cc1ccc(OCOn2nnc3ccc(C(F)(F)F)cc32)cc1)C(=O)OCc1ccc(OC)cc1
• InChI: InChI=1S/C31H33F3N4O7/c1-5-30(2,3)45-29(40)35-26(28(39)42-18-21-8-11-23(41-4)12-9-21)16-20-6-13-24(14-7-20)43-19-44-38-27-17-22(31(32,33)34)10-15-25(27)36-37-38/h6-15,17,26H,5,16,18-19H2,1-4H3,(H,35,40)/t26-/m1/s1
• InChIKey: CWKVYYCXMMCUTD-AREMUKBSSA-N
• XLogP: 5.49
• TPSA: 123.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate?

The IUPAC name of (4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate (CID 162591355) is (4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate.

What is the SMILES notation for (4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate?

The canonical SMILES for (4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate is CCC(C)(C)OC(=O)N[C@H](Cc1ccc(OCOn2nnc3ccc(C(F)(F)F)cc32)cc1)C(=O)OCc1ccc(OC)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate?

The InChIKey is CWKVYYCXMMCUTD-AREMUKBSSA-N. The full InChI is InChI=1S/C31H33F3N4O7/c1-5-30(2,3)45-29(40)35-26(28(39)42-18-21-8-11-23(41-4)12-9-21)16-20-6-13-24(14-7-20)43-19-44-38-27-17-22(31(32,33)34)10-15-25(27)36-37-38/h6-15,17,26H,5,16,18-19H2,1-4H3,(H,35,40)/t26-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate?

(4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate has a molecular weight of 630.62 g/mol, XLogP of 5.49, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (2R)-2-(2-methylbutan-2-yloxycarbonylamino)-3-[4-[[6-(trifluoromethyl)benzotriazol-1-yl]oxymethoxy]phenyl]propanoate is sourced from PubChem (CID 162591355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).