methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate

C13H26N2O4 — CID 166979736

IUPACmethyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate
SMILESCOC(=O)CCN(C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O4/c1-13(2,3)19-12(17)14-8-6-9-15(4)10-7-11(16)18-5/h6-10H2,1-5H3,(H,14,17)
InChIKeyZELISRLBVMKPQV-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.40
Rot. Bonds7

About methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate

methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate (PubChem CID 166979736) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate
PubChem CID166979736
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Namemethyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate
SMILESCOC(=O)CCN(C)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H26N2O4/c1-13(2,3)19-12(17)14-8-6-9-15(4)10-7-11(16)18-5/h6-10H2,1-5H3,(H,14,17)
InChIKeyZELISRLBVMKPQV-UHFFFAOYSA-N
XLogP1.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 168851314
tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate
CID 177165285
methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate
CID 103731364
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897
tert-butyl N-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamate
CID 65142937
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate
CID 123437177
2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14542366
3-methyl-2-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butanoic acid
CID 123741817

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate (CID 166979736) is methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate is COC(=O)CCN(C)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate?
The InChIKey is ZELISRLBVMKPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-13(2,3)19-12(17)14-8-6-9-15(4)10-7-11(16)18-5/h6-10H2,1-5H3,(H,14,17).
What are the key properties of methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate?
methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate has a molecular weight of 274.36 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate is sourced from PubChem (CID 166979736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).