tert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C14H26BrNO4 — CID 11142700

IUPACtert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26BrNO4/c1-13(2,3)19-11(17)10(8-7-9-15)16-12(18)20-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,18)/t10-/m0/s1
InChIKeyUOJPSBYBSNFVHA-JTQLQIEISA-N
MW352.27 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 11142700) has the molecular formula C14H26BrNO4 and a molecular weight of 352.27 g/mol. Its IUPAC name is tert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID11142700
Molecular FormulaC14H26BrNO4
Molecular Weight352.27 g/mol
Exact Mass351.10
IUPAC Nametert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C14H26BrNO4/c1-13(2,3)19-11(17)10(8-7-9-15)16-12(18)20-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,18)/t10-/m0/s1
InChIKeyUOJPSBYBSNFVHA-JTQLQIEISA-N
XLogP3.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of tert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 11142700) is tert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for tert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)N[C@@H](CCCBr)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is UOJPSBYBSNFVHA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H26BrNO4/c1-13(2,3)19-11(17)10(8-7-9-15)16-12(18)20-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,18)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
tert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 352.27 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 11142700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).