tert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C17H30N4O4 — CID 170738267

IUPACtert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCn1ccnc1N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O4/c1-16(2,3)24-13(22)12(20-15(23)25-17(4,5)6)8-7-10-21-11-9-19-14(21)18/h9,11-12H,7-8,10H2,1-6H3,(H2,18,19)(H,20,23)/t12-/m0/s1
InChIKeyOMHJNZFNNAVSRV-LBPRGKRZSA-N
MW354.45 g/mol
LogP2.48
Rot. Bonds6

About tert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 170738267) has the molecular formula C17H30N4O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID170738267
Molecular FormulaC17H30N4O4
Molecular Weight354.45 g/mol
Exact Mass354.23
IUPAC Nametert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCn1ccnc1N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O4/c1-16(2,3)24-13(22)12(20-15(23)25-17(4,5)6)8-7-10-21-11-9-19-14(21)18/h9,11-12H,7-8,10H2,1-6H3,(H2,18,19)(H,20,23)/t12-/m0/s1
InChIKeyOMHJNZFNNAVSRV-LBPRGKRZSA-N
XLogP2.48
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of tert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 170738267) is tert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for tert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)N[C@@H](CCCn1ccnc1N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is OMHJNZFNNAVSRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H30N4O4/c1-16(2,3)24-13(22)12(20-15(23)25-17(4,5)6)8-7-10-21-11-9-19-14(21)18/h9,11-12H,7-8,10H2,1-6H3,(H2,18,19)(H,20,23)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
tert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 354.45 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 170738267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).