tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane

C20H38N4O6 — CID 166076209

IUPACtert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane
SMILESCC(C)C.[H]/N=C/C(=O)CC[C@H](NC(=O)CNC(=O)COCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O6.C4H10/c1-16(2,3)26-15(24)12(5-4-11(21)8-18)20-13(22)9-19-14(23)10-25-7-6-17;1-4(2)3/h8,12,18H,4-7,9-10,17H2,1-3H3,(H,19,23)(H,20,22);4H,1-3H3/b18-8+;/t12-;/m0./s1
InChIKeyHPGXLYUXSWVMKB-OFHNCMCKSA-N
MW430.55 g/mol
LogP0.57
Rot. Bonds12

About tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane

tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane (PubChem CID 166076209) has the molecular formula C20H38N4O6 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane
PubChem CID166076209
Molecular FormulaC20H38N4O6
Molecular Weight430.55 g/mol
Exact Mass430.28
IUPAC Nametert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane
SMILESCC(C)C.[H]/N=C/C(=O)CC[C@H](NC(=O)CNC(=O)COCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O6.C4H10/c1-16(2,3)26-15(24)12(5-4-11(21)8-18)20-13(22)9-19-14(23)10-25-7-6-17;1-4(2)3/h8,12,18H,4-7,9-10,17H2,1-3H3,(H,19,23)(H,20,22);4H,1-3H3/b18-8+;/t12-;/m0./s1
InChIKeyHPGXLYUXSWVMKB-OFHNCMCKSA-N
XLogP0.57
TPSA160.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105961
tert-butyl 2-[(2-formamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166105899
tert-butyl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;toluene
CID 166106016
propan-2-yl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate
CID 166106081
propan-2-yl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate
CID 166105919
tert-butyl (2S)-2-[[(2S)-2-[[(4S)-4-acetamido-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-imino-5-oxohexanoyl]amino]-5-oxohept-6-enoate
CID 171550222
tert-butyl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
CID 166105936
tert-butyl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate;3-methyl-1H-indole
CID 166106059
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-4,4-dimethylpentanoyl]amino]-6-imino-5-oxohexanoate
CID 166105973
tert-butyl 2-[[2-[(2,2-dichloroacetyl)amino]acetyl]amino]-6-imino-5-oxohexanoate;1,3-dimethylindole
CID 166105944
[2-[[6-amino-2-[[4-[[2-(dimethylamino)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxohexanoyl]amino]-6-imino-5-oxohexanoyl]oxyazanium
CID 171550321
tert-butyl 6-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoate
CID 174249780

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane?
The IUPAC name of tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane (CID 166076209) is tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane is CC(C)C.[H]/N=C/C(=O)CC[C@H](NC(=O)CNC(=O)COCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane?
The InChIKey is HPGXLYUXSWVMKB-OFHNCMCKSA-N. The full InChI is InChI=1S/C16H28N4O6.C4H10/c1-16(2,3)26-15(24)12(5-4-11(21)8-18)20-13(22)9-19-14(23)10-25-7-6-17;1-4(2)3/h8,12,18H,4-7,9-10,17H2,1-3H3,(H,19,23)(H,20,22);4H,1-3H3/b18-8+;/t12-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane?
tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane has a molecular weight of 430.55 g/mol, XLogP of 0.57, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane is sourced from PubChem (CID 166076209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).