2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate

C30H36N2O4 — CID 90371390

IUPAC2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
SMILESCC(C)(C)COC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1
InChIInChI=1S/C30H36N2O4/c1-30(2,3)20-36-29(35)27(18-12-21-7-5-4-6-8-21)32-28(34)24-14-17-26(31)23(19-24)13-9-22-10-15-25(33)16-11-22/h4-8,10-11,14-17,19,27,33H,9,12-13,18,20,31H2,1-3H3,(H,32,34)/t27-/m0/s1
InChIKeyXIEBACPCMGKJQP-MHZLTWQESA-N
MW488.63 g/mol
LogP5.08
Rot. Bonds10

About 2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate

2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate (PubChem CID 90371390) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
PubChem CID90371390
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
SMILESCC(C)(C)COC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1
InChIInChI=1S/C30H36N2O4/c1-30(2,3)20-36-29(35)27(18-12-21-7-5-4-6-8-21)32-28(34)24-14-17-26(31)23(19-24)13-9-22-10-15-25(33)16-11-22/h4-8,10-11,14-17,19,27,33H,9,12-13,18,20,31H2,1-3H3,(H,32,34)/t27-/m0/s1
InChIKeyXIEBACPCMGKJQP-MHZLTWQESA-N
XLogP5.08
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.08
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 2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The IUPAC name of 2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate (CID 90371390) is 2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for 2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The canonical SMILES for 2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate is CC(C)(C)COC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1.
What is the InChIKey of 2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
The InChIKey is XIEBACPCMGKJQP-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36N2O4/c1-30(2,3)20-36-29(35)27(18-12-21-7-5-4-6-8-21)32-28(34)24-14-17-26(31)23(19-24)13-9-22-10-15-25(33)16-11-22/h4-8,10-11,14-17,19,27,33H,9,12-13,18,20,31H2,1-3H3,(H,32,34)/t27-/m0/s1.
What are the key properties of 2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate?
2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate has a molecular weight of 488.63 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 90371390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).