tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate

C18H34N2O5 — CID 154721799

IUPACtert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O5/c1-9-10-11-13(15(22)24-17(3,4)5)20-14(21)12(2)19-16(23)25-18(6,7)8/h12-13H,9-11H2,1-8H3,(H,19,23)(H,20,21)/t12-,13-/m0/s1
InChIKeyAKWRLPOJPQBQRX-STQMWFEESA-N
MW358.48 g/mol
LogP2.92
Rot. Bonds7

About tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate

tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate (PubChem CID 154721799) has the molecular formula C18H34N2O5 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
PubChem CID154721799
Molecular FormulaC18H34N2O5
Molecular Weight358.48 g/mol
Exact Mass358.25
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34N2O5/c1-9-10-11-13(15(22)24-17(3,4)5)20-14(21)12(2)19-16(23)25-18(6,7)8/h12-13H,9-11H2,1-8H3,(H,19,23)(H,20,21)/t12-,13-/m0/s1
InChIKeyAKWRLPOJPQBQRX-STQMWFEESA-N
XLogP2.92
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate 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)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate (CID 154721799) is tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate is CCCC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
The InChIKey is AKWRLPOJPQBQRX-STQMWFEESA-N. The full InChI is InChI=1S/C18H34N2O5/c1-9-10-11-13(15(22)24-17(3,4)5)20-14(21)12(2)19-16(23)25-18(6,7)8/h12-13H,9-11H2,1-8H3,(H,19,23)(H,20,21)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate?
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate has a molecular weight of 358.48 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate is sourced from PubChem (CID 154721799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).