ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate

C13H24N2O3 — CID 108915240

IUPACethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)N/C=C(\C)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-6-18-11(16)7-8-14-12(17)15-9-10(2)13(3,4)5/h9H,6-8H2,1-5H3,(H2,14,15,17)/b10-9+
InChIKeyCLXGPFGXVWKMPU-MDZDMXLPSA-N
MW256.35 g/mol
LogP2.19
Rot. Bonds5

About ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate

ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate (PubChem CID 108915240) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate
PubChem CID108915240
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nameethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)N/C=C(\C)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-6-18-11(16)7-8-14-12(17)15-9-10(2)13(3,4)5/h9H,6-8H2,1-5H3,(H2,14,15,17)/b10-9+
InChIKeyCLXGPFGXVWKMPU-MDZDMXLPSA-N
XLogP2.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
ethyl 2-[[(E)-2-methylbut-1-enyl]carbamoylamino]acetate
CID 108914495
ethyl 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]propanoate
CID 65267148
4-[(3-ethoxy-3-oxopropyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65301989
3-[(2-ethoxy-2-oxoethyl)carbamoylamino]propanoic acid
CID 14949744
ethyl 3-[(2-cyano-2-methylpropanoyl)amino]propanoate
CID 55208240
N-[(E)-2,3,3-trimethylbut-1-enyl]propanamide
CID 146429738
3-[(4-ethoxy-4-oxobutyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265130
4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid
CID 64576045
ethyl 3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propanoate
CID 61218283
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate
CID 61149555

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate (CID 108915240) is ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate is CCOC(=O)CCNC(=O)N/C=C(\C)C(C)(C)C.
What is the InChIKey of ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate?
The InChIKey is CLXGPFGXVWKMPU-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-6-18-11(16)7-8-14-12(17)15-9-10(2)13(3,4)5/h9H,6-8H2,1-5H3,(H2,14,15,17)/b10-9+.
What are the key properties of ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate?
ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate has a molecular weight of 256.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoate is sourced from PubChem (CID 108915240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).