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

C13H23NO5 — CID 10901762

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-12(2,3)18-10(16)9(7-8-15)14-11(17)19-13(4,5)6/h8-9H,7H2,1-6H3,(H,14,17)/t9-/m0/s1
InChIKeyIDTQQOOKLSBNKR-VIFPVBQESA-N
MW273.33 g/mol
LogP1.81
Rot. Bonds4

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

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 10901762) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID10901762
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5/c1-12(2,3)18-10(16)9(7-8-15)14-11(17)19-13(4,5)6/h8-9H,7H2,1-6H3,(H,14,17)/t9-/m0/s1
InChIKeyIDTQQOOKLSBNKR-VIFPVBQESA-N
XLogP1.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 10901762) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)N[C@@H](CC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is IDTQQOOKLSBNKR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)18-10(16)9(7-8-15)14-11(17)19-13(4,5)6/h8-9H,7H2,1-6H3,(H,14,17)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 273.33 g/mol, XLogP of 1.81, 4 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-oxobutanoate is sourced from PubChem (CID 10901762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).