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

C16H30N2O5 — CID 166441383

IUPACtert-butyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5/c1-10(17-14(21)23-16(6,7)8)12(19)18(9)11(2)13(20)22-15(3,4)5/h10-11H,1-9H3,(H,17,21)/t10-,11-/m0/s1
InChIKeyVELDIBOUYOPMBT-QWRGUYRKSA-N
MW330.43 g/mol
LogP2.09
Rot. Bonds4

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

tert-butyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 166441383) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID166441383
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nametert-butyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5/c1-10(17-14(21)23-16(6,7)8)12(19)18(9)11(2)13(20)22-15(3,4)5/h10-11H,1-9H3,(H,17,21)/t10-,11-/m0/s1
InChIKeyVELDIBOUYOPMBT-QWRGUYRKSA-N
XLogP2.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 166441383) is tert-butyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is VELDIBOUYOPMBT-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-10(17-14(21)23-16(6,7)8)12(19)18(9)11(2)13(20)22-15(3,4)5/h10-11H,1-9H3,(H,17,21)/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
tert-butyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 330.43 g/mol, XLogP of 2.09, 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-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 166441383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).