tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C17H25NO4 — CID 42628231

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25NO4/c1-16(2,3)21-14(19)13(12-10-8-7-9-11-12)18-15(20)22-17(4,5)6/h7-11,13H,1-6H3,(H,18,20)/t13-/m0/s1
InChIKeyQVIRYTRKNTXXPO-ZDUSSCGKSA-N
MW307.39 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 42628231) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
PubChem CID42628231
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25NO4/c1-16(2,3)21-14(19)13(12-10-8-7-9-11-12)18-15(20)22-17(4,5)6/h7-11,13H,1-6H3,(H,18,20)/t13-/m0/s1
InChIKeyQVIRYTRKNTXXPO-ZDUSSCGKSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 42628231) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The InChIKey is QVIRYTRKNTXXPO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25NO4/c1-16(2,3)21-14(19)13(12-10-8-7-9-11-12)18-15(20)22-17(4,5)6/h7-11,13H,1-6H3,(H,18,20)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 307.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 42628231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).