tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane

C20H41N3O6 — CID 145199356

IUPACtert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane
SMILESCC.CC(C)(C)OC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NCCOCCN
InChIInChI=1S/C18H35N3O6.C2H6/c1-17(2,3)26-14(22)8-7-13(21-16(24)27-18(4,5)6)15(23)20-10-12-25-11-9-19;1-2/h13H,7-12,19H2,1-6H3,(H,20,23)(H,21,24);1-2H3
InChIKeyUTCGOFSSIXFPOU-UHFFFAOYSA-N
MW419.56 g/mol
LogP2.12
Rot. Bonds10

About tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane

tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane (PubChem CID 145199356) has the molecular formula C20H41N3O6 and a molecular weight of 419.56 g/mol. Its IUPAC name is tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane.

Molecular Properties

Compound Nametert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane
PubChem CID145199356
Molecular FormulaC20H41N3O6
Molecular Weight419.56 g/mol
Exact Mass419.30
IUPAC Nametert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane
SMILESCC.CC(C)(C)OC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NCCOCCN
InChIInChI=1S/C18H35N3O6.C2H6/c1-17(2,3)26-14(22)8-7-13(21-16(24)27-18(4,5)6)15(23)20-10-12-25-11-9-19;1-2/h13H,7-12,19H2,1-6H3,(H,20,23)(H,21,24);1-2H3
InChIKeyUTCGOFSSIXFPOU-UHFFFAOYSA-N
XLogP2.12
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate
CID 146583045
tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate
CID 176682074
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate
CID 169001754
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466792
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586457
tert-butyl N-[(2S)-1-(2-aminoethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 10800508
tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate
CID 152944153
5-O-(2-acetamidoethyl) 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 88935058
tert-butyl 4-amino-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 175504926
tert-butyl 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]ethoxy]propanoate
CID 159291987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane?
The IUPAC name of tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane (CID 145199356) is tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane.
What is the SMILES notation for tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane?
The canonical SMILES for tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane is CC.CC(C)(C)OC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)NCCOCCN.
What is the InChIKey of tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane?
The InChIKey is UTCGOFSSIXFPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O6.C2H6/c1-17(2,3)26-14(22)8-7-13(21-16(24)27-18(4,5)6)15(23)20-10-12-25-11-9-19;1-2/h13H,7-12,19H2,1-6H3,(H,20,23)(H,21,24);1-2H3.
What are the key properties of tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane?
tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane has a molecular weight of 419.56 g/mol, XLogP of 2.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane is sourced from PubChem (CID 145199356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).