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

C16H32N2O4 — CID 107442062

IUPACethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
SMILESCCOC(=O)C(C)NCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H32N2O4/c1-8-21-14(19)12(4)17-9-13(11(2)3)10-18-15(20)22-16(5,6)7/h11-13,17H,8-10H2,1-7H3,(H,18,20)
InChIKeyHWINTZOYZDGEMG-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.32
Rot. Bonds8

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

ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate (PubChem CID 107442062) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
PubChem CID107442062
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Nameethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
SMILESCCOC(=O)C(C)NCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H32N2O4/c1-8-21-14(19)12(4)17-9-13(11(2)3)10-18-15(20)22-16(5,6)7/h11-13,17H,8-10H2,1-7H3,(H,18,20)
InChIKeyHWINTZOYZDGEMG-UHFFFAOYSA-N
XLogP2.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 3-methyl-2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]butanoate
CID 107441353
ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442125
tert-butyl N-[2-[(but-3-en-2-ylamino)methyl]-3-methylbutyl]carbamate
CID 107442753
tert-butyl N-[2-[(4-hydroxypentan-2-ylamino)methyl]-3-methylbutyl]carbamate
CID 107442650
tert-butyl N-[3-methyl-2-[(1-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate
CID 107442788
tert-butyl N-[2-[[1-(dimethylamino)propan-2-ylamino]methyl]-3-methylbutyl]carbamate
CID 107442613
tert-butyl N-[2-(aminooxymethyl)-3-methylbutyl]carbamate
CID 105491434
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 22737584
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate
CID 107441111
tert-butyl N-[3-methyl-2-[(4-methylsulfanylbutan-2-ylamino)methyl]butyl]carbamate
CID 107442740

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate?
The IUPAC name of ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate (CID 107442062) is ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate is CCOC(=O)C(C)NCC(CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate?
The InChIKey is HWINTZOYZDGEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-8-21-14(19)12(4)17-9-13(11(2)3)10-18-15(20)22-16(5,6)7/h11-13,17H,8-10H2,1-7H3,(H,18,20).
What are the key properties of ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate?
ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate has a molecular weight of 316.44 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate is sourced from PubChem (CID 107442062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).