ethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate

C17H32N2O6 — CID 170739817

IUPACethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate
SMILESCCOC(=O)C(C)C(C)ONC(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H32N2O6/c1-9-23-15(21)11(4)12(5)25-19-14(20)13(10(2)3)18-16(22)24-17(6,7)8/h10-13H,9H2,1-8H3,(H,18,22)(H,19,20)
InChIKeyGVMWNGKBRCLVAF-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.17
Rot. Bonds8

About ethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate

ethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate (PubChem CID 170739817) has the molecular formula C17H32N2O6 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate
PubChem CID170739817
Molecular FormulaC17H32N2O6
Molecular Weight360.45 g/mol
Exact Mass360.23
IUPAC Nameethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate
SMILESCCOC(=O)C(C)C(C)ONC(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C17H32N2O6/c1-9-23-15(21)11(4)12(5)25-19-14(20)13(10(2)3)18-16(22)24-17(6,7)8/h10-13H,9H2,1-8H3,(H,18,22)(H,19,20)
InChIKeyGVMWNGKBRCLVAF-UHFFFAOYSA-N
XLogP2.17
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanoyl]amino]acetate
CID 23278426
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
tert-butyl N-[1-(hexan-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62201361
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7410696
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 122217658
tert-butyl N-[3-methyl-1-(2-methylbutylamino)-1-oxobutan-2-yl]carbamate
CID 14850274

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate?
The IUPAC name of ethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate (CID 170739817) is ethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate.
What is the SMILES notation for ethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate?
The canonical SMILES for ethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate is CCOC(=O)C(C)C(C)ONC(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate?
The InChIKey is GVMWNGKBRCLVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O6/c1-9-23-15(21)11(4)12(5)25-19-14(20)13(10(2)3)18-16(22)24-17(6,7)8/h10-13H,9H2,1-8H3,(H,18,22)(H,19,20).
What are the key properties of ethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate?
ethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate has a molecular weight of 360.45 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxybutanoate is sourced from PubChem (CID 170739817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).