tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate

C23H30N2O4 — CID 10971347

IUPACtert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)CC(O)(c1ccccc1)c1cccnc1NC(=O)C(C)(C)C
InChIInChI=1S/C23H30N2O4/c1-21(2,3)20(27)25-19-17(13-10-14-24-19)23(28,16-11-8-7-9-12-16)15-18(26)29-22(4,5)6/h7-14,28H,15H2,1-6H3,(H,24,25,27)
InChIKeyXGPSZXBHWQHBMO-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate

tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate (PubChem CID 10971347) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate
PubChem CID10971347
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nametert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)CC(O)(c1ccccc1)c1cccnc1NC(=O)C(C)(C)C
InChIInChI=1S/C23H30N2O4/c1-21(2,3)20(27)25-19-17(13-10-14-24-19)23(28,16-11-8-7-9-12-16)15-18(26)29-22(4,5)6/h7-14,28H,15H2,1-6H3,(H,24,25,27)
InChIKeyXGPSZXBHWQHBMO-UHFFFAOYSA-N
XLogP4.03
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate?
The IUPAC name of tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate (CID 10971347) is tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate is CC(C)(C)OC(=O)CC(O)(c1ccccc1)c1cccnc1NC(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate?
The InChIKey is XGPSZXBHWQHBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-21(2,3)20(27)25-19-17(13-10-14-24-19)23(28,16-11-8-7-9-12-16)15-18(26)29-22(4,5)6/h7-14,28H,15H2,1-6H3,(H,24,25,27).
What are the key properties of tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate?
tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate has a molecular weight of 398.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 10971347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).