tert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C18H31N3O4 — CID 170738220

IUPACtert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CCCn1ccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O4/c1-17(2,3)24-15(22)14(9-8-11-21-12-10-19-13-21)20(7)16(23)25-18(4,5)6/h10,12-14H,8-9,11H2,1-7H3/t14-/m0/s1
InChIKeyDDZXOOZHILFFAM-AWEZNQCLSA-N
MW353.46 g/mol
LogP3.24
Rot. Bonds6

About tert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

tert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 170738220) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is tert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID170738220
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Nametert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CCCn1ccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O4/c1-17(2,3)24-15(22)14(9-8-11-21-12-10-19-13-21)20(7)16(23)25-18(4,5)6/h10,12-14H,8-9,11H2,1-7H3/t14-/m0/s1
InChIKeyDDZXOOZHILFFAM-AWEZNQCLSA-N
XLogP3.24
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 170738220) is tert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CN(C(=O)OC(C)(C)C)[C@@H](CCCn1ccnc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is DDZXOOZHILFFAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-17(2,3)24-15(22)14(9-8-11-21-12-10-19-13-21)20(7)16(23)25-18(4,5)6/h10,12-14H,8-9,11H2,1-7H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
tert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 353.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-imidazol-1-yl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 170738220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).