tert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C13H24N2O5 — CID 86688753

IUPACtert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C13H24N2O5/c1-12(2,3)19-9(16)7-8(10(14)17)15-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H2,14,17)(H,15,18)/t8-/m0/s1
InChIKeyNSBGCKWRSKUTIL-QMMMGPOBSA-N
MW288.34 g/mol
LogP1.10
Rot. Bonds4

About tert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 86688753) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is tert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID86688753
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Nametert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C13H24N2O5/c1-12(2,3)19-9(16)7-8(10(14)17)15-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H2,14,17)(H,15,18)/t8-/m0/s1
InChIKeyNSBGCKWRSKUTIL-QMMMGPOBSA-N
XLogP1.10
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 86688753) is tert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is NSBGCKWRSKUTIL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-12(2,3)19-9(16)7-8(10(14)17)15-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H2,14,17)(H,15,18)/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
tert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 288.34 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 86688753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).