ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate

C15H28N2O5 — CID 541663

IUPACethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate
SMILESCCOC(=O)CC(C)CNC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O5/c1-7-21-12(18)8-10(2)9-16-13(19)11(3)17-14(20)22-15(4,5)6/h10-11H,7-9H2,1-6H3,(H,16,19)(H,17,20)
InChIKeyLUDCTQXUFXLJBD-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.61
Rot. Bonds7

About ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate

ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate (PubChem CID 541663) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate
PubChem CID541663
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Nameethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate
SMILESCCOC(=O)CC(C)CNC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O5/c1-7-21-12(18)8-10(2)9-16-13(19)11(3)17-14(20)22-15(4,5)6/h10-11H,7-9H2,1-6H3,(H,16,19)(H,17,20)
InChIKeyLUDCTQXUFXLJBD-UHFFFAOYSA-N
XLogP1.61
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
tert-butyl N-[1-oxo-1-(2,3,3-trimethylbutylamino)propan-2-yl]carbamate
CID 78966459
tert-butyl N-[1-(2,2-difluoroethylamino)-1-oxopropan-2-yl]carbamate
CID 130290980
tert-butyl N-[1-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-1-oxopropan-2-yl]carbamate
CID 55654792
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate
CID 11462976
tert-butyl N-[1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamate
CID 126708064
tert-butyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]carbamate
CID 131026996
tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 86589156

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate?
The IUPAC name of ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate (CID 541663) is ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate.
What is the SMILES notation for ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate?
The canonical SMILES for ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate is CCOC(=O)CC(C)CNC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate?
The InChIKey is LUDCTQXUFXLJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-7-21-12(18)8-10(2)9-16-13(19)11(3)17-14(20)22-15(4,5)6/h10-11H,7-9H2,1-6H3,(H,16,19)(H,17,20).
What are the key properties of ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate?
ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate has a molecular weight of 316.40 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoate is sourced from PubChem (CID 541663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).