methyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C30H27NO5 — CID 102221933

IUPACmethyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC#Cc1cccc(-c2cc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)cc(-c3cccc(C#C)c3)c2O)c1
InChIInChI=1S/C30H27NO5/c1-7-19-11-9-13-21(15-19)24-17-23(26(28(33)35-6)31-29(34)36-30(3,4)5)18-25(27(24)32)22-14-10-12-20(8-2)16-22/h1-2,9-18,26,32H,3-6H3,(H,31,34)/t26-/m1/s1
InChIKeyILUKGSDIIJTPBX-AREMUKBSSA-N
MW481.55 g/mol
LogP5.43
Rot. Bonds5

About methyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 102221933) has the molecular formula C30H27NO5 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID102221933
Molecular FormulaC30H27NO5
Molecular Weight481.55 g/mol
Exact Mass481.19
IUPAC Namemethyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC#Cc1cccc(-c2cc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)cc(-c3cccc(C#C)c3)c2O)c1
InChIInChI=1S/C30H27NO5/c1-7-19-11-9-13-21(15-19)24-17-23(26(28(33)35-6)31-29(34)36-30(3,4)5)18-25(27(24)32)22-14-10-12-20(8-2)16-22/h1-2,9-18,26,32H,3-6H3,(H,31,34)/t26-/m1/s1
InChIKeyILUKGSDIIJTPBX-AREMUKBSSA-N
XLogP5.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 102221933) is methyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is C#Cc1cccc(-c2cc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)cc(-c3cccc(C#C)c3)c2O)c1.
What is the InChIKey of methyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is ILUKGSDIIJTPBX-AREMUKBSSA-N. The full InChI is InChI=1S/C30H27NO5/c1-7-19-11-9-13-21(15-19)24-17-23(26(28(33)35-6)31-29(34)36-30(3,4)5)18-25(27(24)32)22-14-10-12-20(8-2)16-22/h1-2,9-18,26,32H,3-6H3,(H,31,34)/t26-/m1/s1.
What are the key properties of methyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 481.55 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3,5-bis(3-ethynylphenyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 102221933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).