tert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C13H25NO5 — CID 11054918

IUPACtert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO5/c1-12(2,3)18-10(16)9(7-8-15)14-11(17)19-13(4,5)6/h9,15H,7-8H2,1-6H3,(H,14,17)/t9-/m0/s1
InChIKeyWFSWHDJTFHDJFE-VIFPVBQESA-N
MW275.34 g/mol
LogP1.60
Rot. Bonds4

About tert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 11054918) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is tert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID11054918
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Nametert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO5/c1-12(2,3)18-10(16)9(7-8-15)14-11(17)19-13(4,5)6/h9,15H,7-8H2,1-6H3,(H,14,17)/t9-/m0/s1
InChIKeyWFSWHDJTFHDJFE-VIFPVBQESA-N
XLogP1.60
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 11054918) is tert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is WFSWHDJTFHDJFE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H25NO5/c1-12(2,3)18-10(16)9(7-8-15)14-11(17)19-13(4,5)6/h9,15H,7-8H2,1-6H3,(H,14,17)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 275.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 11054918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).