methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate

C11H18N2O5 — CID 145406631

IUPACmethyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILES[H]/N=C(/C(=O)CCNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H18N2O5/c1-11(2,3)18-10(16)13-6-5-7(14)8(12)9(15)17-4/h12H,5-6H2,1-4H3,(H,13,16)/b12-8-
InChIKeyIGWZCYFMVYAGBO-WQLSENKSSA-N
MW258.27 g/mol
LogP0.66
Rot. Bonds5

About methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate

methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (PubChem CID 145406631) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
PubChem CID145406631
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Namemethyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILES[H]/N=C(/C(=O)CCNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H18N2O5/c1-11(2,3)18-10(16)13-6-5-7(14)8(12)9(15)17-4/h12H,5-6H2,1-4H3,(H,13,16)/b12-8-
InChIKeyIGWZCYFMVYAGBO-WQLSENKSSA-N
XLogP0.66
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate
CID 12715856
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentanoate
CID 83488191
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
tert-butyl N-(4-iminopentyl)carbamate
CID 159038278
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
CID 89216603
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-(4-chloro-3-oxobutyl)carbamate
CID 104700691
tert-butyl N-(6-arsanylhex-3-ynyl)carbamate
CID 173136641
tert-butyl N-(4-amino-3-oxobutyl)carbamate
CID 96619413
tert-butyl N-(3-hydroxypent-3-enyl)carbamate
CID 118047416
tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate
CID 91112979

Frequently Asked Questions

What is the IUPAC name of methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The IUPAC name of methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (CID 145406631) is methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.
What is the SMILES notation for methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The canonical SMILES for methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is [H]/N=C(/C(=O)CCNC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The InChIKey is IGWZCYFMVYAGBO-WQLSENKSSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-11(2,3)18-10(16)13-6-5-7(14)8(12)9(15)17-4/h12H,5-6H2,1-4H3,(H,13,16)/b12-8-.
What are the key properties of methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate has a molecular weight of 258.27 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is sourced from PubChem (CID 145406631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).