tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate

C19H27NO5 — CID 101246460

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-18(2,3)24-16(22)14(20-17(23)25-19(4,5)6)12-15(21)13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3,(H,20,23)/t14-/m0/s1
InChIKeyUFYGAXTWIZQXLM-AWEZNQCLSA-N
MW349.43 g/mol
LogP3.49
Rot. Bonds5

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate (PubChem CID 101246460) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
PubChem CID101246460
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-18(2,3)24-16(22)14(20-17(23)25-19(4,5)6)12-15(21)13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3,(H,20,23)/t14-/m0/s1
InChIKeyUFYGAXTWIZQXLM-AWEZNQCLSA-N
XLogP3.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate (CID 101246460) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate is CC(C)(C)OC(=O)N[C@@H](CC(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate?
The InChIKey is UFYGAXTWIZQXLM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27NO5/c1-18(2,3)24-16(22)14(20-17(23)25-19(4,5)6)12-15(21)13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3,(H,20,23)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate has a molecular weight of 349.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 101246460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).