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

C30H36N2O4 — CID 118632801

IUPACtert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate
SMILESCNc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)OC(C)(C)C)cc1CCc1ccc(O)cc1
InChIInChI=1S/C30H36N2O4/c1-30(2,3)36-29(35)27(18-13-21-8-6-5-7-9-21)32-28(34)24-15-19-26(31-4)23(20-24)14-10-22-11-16-25(33)17-12-22/h5-9,11-12,15-17,19-20,27,31,33H,10,13-14,18H2,1-4H3,(H,32,34)/t27-/m0/s1
InChIKeyJFMMUAGUMBHDRN-MHZLTWQESA-N
MW488.63 g/mol
LogP5.29
Rot. Bonds10

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

tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate (PubChem CID 118632801) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate
PubChem CID118632801
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Nametert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate
SMILESCNc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)OC(C)(C)C)cc1CCc1ccc(O)cc1
InChIInChI=1S/C30H36N2O4/c1-30(2,3)36-29(35)27(18-13-21-8-6-5-7-9-21)32-28(34)24-15-19-26(31-4)23(20-24)14-10-22-11-16-25(33)17-12-22/h5-9,11-12,15-17,19-20,27,31,33H,10,13-14,18H2,1-4H3,(H,32,34)/t27-/m0/s1
InChIKeyJFMMUAGUMBHDRN-MHZLTWQESA-N
XLogP5.29
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.29
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-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate (CID 118632801) is tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate is CNc1ccc(C(=O)N[C@@H](CCc2ccccc2)C(=O)OC(C)(C)C)cc1CCc1ccc(O)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate?
The InChIKey is JFMMUAGUMBHDRN-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36N2O4/c1-30(2,3)36-29(35)27(18-13-21-8-6-5-7-9-21)32-28(34)24-15-19-26(31-4)23(20-24)14-10-22-11-16-25(33)17-12-22/h5-9,11-12,15-17,19-20,27,31,33H,10,13-14,18H2,1-4H3,(H,32,34)/t27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate?
tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate has a molecular weight of 488.63 g/mol, XLogP of 5.29, 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-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 118632801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).