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

C18H30N4O5 — CID 10571966

IUPACtert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)n1ccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N4O5/c1-17(2,3)26-14(23)13(21-16(25)27-18(4,5)6)8-7-9-20-15(24)22-11-10-19-12-22/h10-13H,7-9H2,1-6H3,(H,20,24)(H,21,25)/t13-/m0/s1
InChIKeyVWCWPIHWAWBGMO-ZDUSSCGKSA-N
MW382.46 g/mol
LogP2.46
Rot. Bonds6

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

tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 10571966) has the molecular formula C18H30N4O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID10571966
Molecular FormulaC18H30N4O5
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Nametert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)n1ccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H30N4O5/c1-17(2,3)26-14(23)13(21-16(25)27-18(4,5)6)8-7-9-20-15(24)22-11-10-19-12-22/h10-13H,7-9H2,1-6H3,(H,20,24)(H,21,25)/t13-/m0/s1
InChIKeyVWCWPIHWAWBGMO-ZDUSSCGKSA-N
XLogP2.46
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(carbamoylamino)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate
CID 175186155
tert-butyl N-[(2S)-1-imidazol-1-yl-1-oxopentan-2-yl]carbamate
CID 170928614
tert-butyl N-[(3S)-6-imidazol-1-yl-2,6-dioxohexan-3-yl]carbamate
CID 162057362
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pentanoate
CID 86625123
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride
CID 11110551
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
N-[3-[methyl(propan-2-yl)amino]propyl]imidazole-1-carboxamide
CID 106037947
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 10571966) is tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)n1ccnc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is VWCWPIHWAWBGMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H30N4O5/c1-17(2,3)26-14(23)13(21-16(25)27-18(4,5)6)8-7-9-20-15(24)22-11-10-19-12-22/h10-13H,7-9H2,1-6H3,(H,20,24)(H,21,25)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
tert-butyl (2S)-5-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 382.46 g/mol, XLogP of 2.46, 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-(imidazole-1-carbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 10571966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).