tert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate

C31H38N2O4 — CID 90371437

IUPACtert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
SMILESCN(C)c1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)OC(C)(C)C)cc1CCc1ccc(O)cc1
InChIInChI=1S/C31H38N2O4/c1-31(2,3)37-30(36)27(19-14-22-9-7-6-8-10-22)32-29(35)25-16-20-28(33(4)5)24(21-25)15-11-23-12-17-26(34)18-13-23/h6-10,12-13,16-18,20-21,27,34H,11,14-15,19H2,1-5H3,(H,32,35)/t27-/m0/s1
InChIKeyVMWSNIATPLQNHJ-MHZLTWQESA-N
MW502.66 g/mol
LogP5.32
Rot. Bonds10

About tert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate

tert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate (PubChem CID 90371437) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
PubChem CID90371437
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Nametert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
SMILESCN(C)c1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)OC(C)(C)C)cc1CCc1ccc(O)cc1
InChIInChI=1S/C31H38N2O4/c1-31(2,3)37-30(36)27(19-14-22-9-7-6-8-10-22)32-29(35)25-16-20-28(33(4)5)24(21-25)15-11-23-12-17-26(34)18-13-23/h6-10,12-13,16-18,20-21,27,34H,11,14-15,19H2,1-5H3,(H,32,35)/t27-/m0/s1
InChIKeyVMWSNIATPLQNHJ-MHZLTWQESA-N
XLogP5.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate (CID 90371437) is tert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate is CN(C)c1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)OC(C)(C)C)cc1CCc1ccc(O)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The InChIKey is VMWSNIATPLQNHJ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H38N2O4/c1-31(2,3)37-30(36)27(19-14-22-9-7-6-8-10-22)32-29(35)25-16-20-28(33(4)5)24(21-25)15-11-23-12-17-26(34)18-13-23/h6-10,12-13,16-18,20-21,27,34H,11,14-15,19H2,1-5H3,(H,32,35)/t27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
tert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate has a molecular weight of 502.66 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 90371437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).