[(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate

C13H24N2O5 — CID 164800222

IUPAC[(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)OC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C13H24N2O5/c1-8(2)20-12(18)14-10(7-19-9(3)16)11(17)15-13(4,5)6/h8,10H,7H2,1-6H3,(H,14,18)(H,15,17)/t10-/m0/s1
InChIKeyBKWXWJTWALZNNA-JTQLQIEISA-N
MW288.34 g/mol
LogP0.97
Rot. Bonds5

About [(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate

[(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate (PubChem CID 164800222) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate.

Molecular Properties

Compound Name[(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate
PubChem CID164800222
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name[(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate
SMILESCC(=O)OC[C@H](NC(=O)OC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C13H24N2O5/c1-8(2)20-12(18)14-10(7-19-9(3)16)11(17)15-13(4,5)6/h8,10H,7H2,1-6H3,(H,14,18)(H,15,17)/t10-/m0/s1
InChIKeyBKWXWJTWALZNNA-JTQLQIEISA-N
XLogP0.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate?
The IUPAC name of [(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate (CID 164800222) is [(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate.
What is the SMILES notation for [(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate?
The canonical SMILES for [(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate is CC(=O)OC[C@H](NC(=O)OC(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate?
The InChIKey is BKWXWJTWALZNNA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24N2O5/c1-8(2)20-12(18)14-10(7-19-9(3)16)11(17)15-13(4,5)6/h8,10H,7H2,1-6H3,(H,14,18)(H,15,17)/t10-/m0/s1.
What are the key properties of [(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate?
[(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate has a molecular weight of 288.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(tert-butylamino)-3-oxo-2-(propan-2-yloxycarbonylamino)propyl] acetate is sourced from PubChem (CID 164800222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).