methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate

C11H22N2O4 — CID 22737584

IUPACmethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
SMILESCOC(=O)C(C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O4/c1-8(9(14)16-5)12-6-7-13-10(15)17-11(2,3)4/h8,12H,6-7H2,1-5H3,(H,13,15)
InChIKeyKMLNANWCWJBPDL-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.66
Rot. Bonds5

About methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate (PubChem CID 22737584) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
PubChem CID22737584
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
SMILESCOC(=O)C(C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O4/c1-8(9(14)16-5)12-6-7-13-10(15)17-11(2,3)4/h8,12H,6-7H2,1-5H3,(H,13,15)
InChIKeyKMLNANWCWJBPDL-UHFFFAOYSA-N
XLogP0.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate
CID 112688734
tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate
CID 112688735
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 162342994
tert-butyl N-[2-[[(2R)-1-hydroxypropan-2-yl]amino]ethyl]carbamate
CID 114985484
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11821341
tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
CID 131048509
methyl 2-[(3-methoxy-3-methylbutyl)amino]propanoate
CID 103033239
tert-butyl N-[2-(2-methylpentan-3-ylamino)ethyl]carbamate
CID 112688813
ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442062
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
methyl (2S)-2-(3,3-dimethylbutylamino)propanoate
CID 54129426

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate?
The IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate (CID 22737584) is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate.
What is the SMILES notation for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate?
The canonical SMILES for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate is COC(=O)C(C)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate?
The InChIKey is KMLNANWCWJBPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-8(9(14)16-5)12-6-7-13-10(15)17-11(2,3)4/h8,12H,6-7H2,1-5H3,(H,13,15).
What are the key properties of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate?
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate has a molecular weight of 246.31 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate is sourced from PubChem (CID 22737584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).