tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate

C18H32N2O7 — CID 164524876

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate
SMILESC=CCOC(=O)NOCCCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O7/c1-8-11-24-16(23)20-25-12-9-10-13(14(21)26-17(2,3)4)19-15(22)27-18(5,6)7/h8,13H,1,9-12H2,2-7H3,(H,19,22)(H,20,23)
InChIKeyGPMYBUHRGRKSOM-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.85
Rot. Bonds9

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate (PubChem CID 164524876) has the molecular formula C18H32N2O7 and a molecular weight of 388.46 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate
PubChem CID164524876
Molecular FormulaC18H32N2O7
Molecular Weight388.46 g/mol
Exact Mass388.22
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate
SMILESC=CCOC(=O)NOCCCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O7/c1-8-11-24-16(23)20-25-12-9-10-13(14(21)26-17(2,3)4)19-15(22)27-18(5,6)7/h8,13H,1,9-12H2,2-7H3,(H,19,22)(H,20,23)
InChIKeyGPMYBUHRGRKSOM-UHFFFAOYSA-N
XLogP2.85
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
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
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxybutanoate
CID 175182678
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride
CID 11110551
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245189
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate (CID 164524876) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate is C=CCOC(=O)NOCCCC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate?
The InChIKey is GPMYBUHRGRKSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O7/c1-8-11-24-16(23)20-25-12-9-10-13(14(21)26-17(2,3)4)19-15(22)27-18(5,6)7/h8,13H,1,9-12H2,2-7H3,(H,19,22)(H,20,23).
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate has a molecular weight of 388.46 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate is sourced from PubChem (CID 164524876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).