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

C31H36N2O5 — CID 90371440

IUPACtert-butyl (2S)-2-[[4-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
SMILESCC(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)OC(C)(C)C)cc1CCc1ccc(O)cc1
InChIInChI=1S/C31H36N2O5/c1-21(34)32-27-19-15-25(20-24(27)14-10-23-11-16-26(35)17-12-23)29(36)33-28(30(37)38-31(2,3)4)18-13-22-8-6-5-7-9-22/h5-9,11-12,15-17,19-20,28,35H,10,13-14,18H2,1-4H3,(H,32,34)(H,33,36)/t28-/m0/s1
InChIKeyLBQMMJPQXBISLS-NDEPHWFRSA-N
MW516.64 g/mol
LogP5.21
Rot. Bonds10

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

tert-butyl (2S)-2-[[4-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate (PubChem CID 90371440) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
PubChem CID90371440
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Nametert-butyl (2S)-2-[[4-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
SMILESCC(=O)Nc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)OC(C)(C)C)cc1CCc1ccc(O)cc1
InChIInChI=1S/C31H36N2O5/c1-21(34)32-27-19-15-25(20-24(27)14-10-23-11-16-26(35)17-12-23)29(36)33-28(30(37)38-31(2,3)4)18-13-22-8-6-5-7-9-22/h5-9,11-12,15-17,19-20,28,35H,10,13-14,18H2,1-4H3,(H,32,34)(H,33,36)/t28-/m0/s1
InChIKeyLBQMMJPQXBISLS-NDEPHWFRSA-N
XLogP5.21
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate (CID 90371440) is tert-butyl (2S)-2-[[4-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate is CC(=O)Nc1ccc(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-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The InChIKey is LBQMMJPQXBISLS-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-21(34)32-27-19-15-25(20-24(27)14-10-23-11-16-26(35)17-12-23)29(36)33-28(30(37)38-31(2,3)4)18-13-22-8-6-5-7-9-22/h5-9,11-12,15-17,19-20,28,35H,10,13-14,18H2,1-4H3,(H,32,34)(H,33,36)/t28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
tert-butyl (2S)-2-[[4-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate has a molecular weight of 516.64 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 90371440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).