[2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate

C27H38N2O4 — CID 68538649

IUPAC[2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CC(C)(C)CN(C(=O)[C@H](C)N)c1ccc(O)cc1
InChIInChI=1S/C27H38N2O4/c1-17(2)22-9-8-10-23(18(3)4)25(22)33-24(31)15-27(6,7)16-29(26(32)19(5)28)20-11-13-21(30)14-12-20/h8-14,17-19,30H,15-16,28H2,1-7H3/t19-/m0/s1
InChIKeyUJZASSSYIHODCX-IBGZPJMESA-N
MW454.61 g/mol
LogP5.34
Rot. Bonds9

About [2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate

[2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate (PubChem CID 68538649) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate
PubChem CID68538649
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name[2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CC(C)(C)CN(C(=O)[C@H](C)N)c1ccc(O)cc1
InChIInChI=1S/C27H38N2O4/c1-17(2)22-9-8-10-23(18(3)4)25(22)33-24(31)15-27(6,7)16-29(26(32)19(5)28)20-11-13-21(30)14-12-20/h8-14,17-19,30H,15-16,28H2,1-7H3/t19-/m0/s1
InChIKeyUJZASSSYIHODCX-IBGZPJMESA-N
XLogP5.34
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate (CID 68538649) is [2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate is CC(C)c1cccc(C(C)C)c1OC(=O)CC(C)(C)CN(C(=O)[C@H](C)N)c1ccc(O)cc1.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate?
The InChIKey is UJZASSSYIHODCX-IBGZPJMESA-N. The full InChI is InChI=1S/C27H38N2O4/c1-17(2)22-9-8-10-23(18(3)4)25(22)33-24(31)15-27(6,7)16-29(26(32)19(5)28)20-11-13-21(30)14-12-20/h8-14,17-19,30H,15-16,28H2,1-7H3/t19-/m0/s1.
What are the key properties of [2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate?
[2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate has a molecular weight of 454.61 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate is sourced from PubChem (CID 68538649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).