2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate

C30H36N2O4 — CID 90371420

IUPAC2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
SMILESCCC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1
InChIInChI=1S/C30H36N2O4/c1-4-30(2,3)36-29(35)27(19-13-21-8-6-5-7-9-21)32-28(34)24-15-18-26(31)23(20-24)14-10-22-11-16-25(33)17-12-22/h5-9,11-12,15-18,20,27,33H,4,10,13-14,19,31H2,1-3H3,(H,32,34)/t27-/m0/s1
InChIKeyBEPKCGKSHCAWEG-MHZLTWQESA-N
MW488.63 g/mol
LogP5.22
Rot. Bonds11

About 2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate

2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate (PubChem CID 90371420) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
PubChem CID90371420
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
SMILESCCC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1
InChIInChI=1S/C30H36N2O4/c1-4-30(2,3)36-29(35)27(19-13-21-8-6-5-7-9-21)32-28(34)24-15-18-26(31)23(20-24)14-10-22-11-16-25(33)17-12-22/h5-9,11-12,15-18,20,27,33H,4,10,13-14,19,31H2,1-3H3,(H,32,34)/t27-/m0/s1
InChIKeyBEPKCGKSHCAWEG-MHZLTWQESA-N
XLogP5.22
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The IUPAC name of 2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate (CID 90371420) is 2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for 2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The canonical SMILES for 2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate is CCC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1.
What is the InChIKey of 2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The InChIKey is BEPKCGKSHCAWEG-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36N2O4/c1-4-30(2,3)36-29(35)27(19-13-21-8-6-5-7-9-21)32-28(34)24-15-18-26(31)23(20-24)14-10-22-11-16-25(33)17-12-22/h5-9,11-12,15-18,20,27,33H,4,10,13-14,19,31H2,1-3H3,(H,32,34)/t27-/m0/s1.
What are the key properties of 2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate has a molecular weight of 488.63 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 90371420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).