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

C16H32N2O4 — CID 107442125

IUPACethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
SMILESCCOC(=O)CCNCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H32N2O4/c1-7-21-14(19)8-9-17-10-13(12(2)3)11-18-15(20)22-16(4,5)6/h12-13,17H,7-11H2,1-6H3,(H,18,20)
InChIKeyZRDZTUJRLFQWEE-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.33
Rot. Bonds9

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

ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate (PubChem CID 107442125) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
PubChem CID107442125
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Nameethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
SMILESCCOC(=O)CCNCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H32N2O4/c1-7-21-14(19)8-9-17-10-13(12(2)3)11-18-15(20)22-16(4,5)6/h12-13,17H,7-11H2,1-6H3,(H,18,20)
InChIKeyZRDZTUJRLFQWEE-UHFFFAOYSA-N
XLogP2.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.33
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

ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442062
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate
CID 107441983
tert-butyl N-[2-[[(2-hydroxy-3-methylbutyl)amino]methyl]-3-methylbutyl]carbamate
CID 107442782
tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
CID 107442261
tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate
CID 107441056
tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate
CID 107442111
tert-butyl N-[2-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]-3-methylbutyl]carbamate
CID 107442562
tert-butyl N-[2-(aminooxymethyl)-3-methylbutyl]carbamate
CID 105491434
tert-butyl N-[3-methyl-2-[[3-(2-methylpropoxy)propylamino]methyl]butyl]carbamate
CID 107441225
ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyacetate
CID 87219615

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate?
The IUPAC name of ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate (CID 107442125) is ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate is CCOC(=O)CCNCC(CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate?
The InChIKey is ZRDZTUJRLFQWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-7-21-14(19)8-9-17-10-13(12(2)3)11-18-15(20)22-16(4,5)6/h12-13,17H,7-11H2,1-6H3,(H,18,20).
What are the key properties of ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate?
ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate has a molecular weight of 316.44 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate is sourced from PubChem (CID 107442125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).