3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate

C23H46N4O7 — CID 166076203

IUPAC3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate
SMILESCC(C)C.NCCOCCOCCC(=O)NCC=O.[H]/N=C/C(=O)CC[C@H](NC)C(=O)OC(C)C
InChIInChI=1S/C10H18N2O3.C9H18N2O4.C4H10/c1-7(2)15-10(14)9(12-3)5-4-8(13)6-11;10-2-6-15-8-7-14-5-1-9(13)11-3-4-12;1-4(2)3/h6-7,9,11-12H,4-5H2,1-3H3;4H,1-3,5-8,10H2,(H,11,13);4H,1-3H3/b11-6+;;/t9-;;/m0../s1
InChIKeyIACTUHWJKVYWKH-VMRPDLTNSA-N
MW490.64 g/mol
LogP0.87
Rot. Bonds17

About 3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate

3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate (PubChem CID 166076203) has the molecular formula C23H46N4O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is 3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate.

Molecular Properties

Compound Name3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate
PubChem CID166076203
Molecular FormulaC23H46N4O7
Molecular Weight490.64 g/mol
Exact Mass490.34
IUPAC Name3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate
SMILESCC(C)C.NCCOCCOCCC(=O)NCC=O.[H]/N=C/C(=O)CC[C@H](NC)C(=O)OC(C)C
InChIInChI=1S/C10H18N2O3.C9H18N2O4.C4H10/c1-7(2)15-10(14)9(12-3)5-4-8(13)6-11;10-2-6-15-8-7-14-5-1-9(13)11-3-4-12;1-4(2)3/h6-7,9,11-12H,4-5H2,1-3H3;4H,1-3,5-8,10H2,(H,11,13);4H,1-3H3/b11-6+;;/t9-;;/m0../s1
InChIKeyIACTUHWJKVYWKH-VMRPDLTNSA-N
XLogP0.87
TPSA169.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808
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-[[2-[[2-(2-aminoethoxy)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate;2-methylpropane
CID 166076209
propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
CID 167014909
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-(methylamino)-5-oxohexanamide
CID 178161930
propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate
CID 167015747
propan-2-yl (2S)-2-[[(2S)-2-(2,2-dimethylpropanoyloxy)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167015094
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxypentanoyl]amino]-5-oxohexanoate
CID 167014874
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate
CID 167014856
propan-2-yl (2S)-6-imino-2-[[(2R)-oxetane-2-carbonyl]amino]-5-oxohexanoate
CID 167015705
propan-2-yl 6-imino-2-[[[(6-imino-1,5-dioxo-1-propan-2-yloxyhexan-2-yl)amino]-phenoxyphosphoryl]amino]-5-oxohexanoate
CID 126555385

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate?
The IUPAC name of 3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate (CID 166076203) is 3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate.
What is the SMILES notation for 3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate?
The canonical SMILES for 3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate is CC(C)C.NCCOCCOCCC(=O)NCC=O.[H]/N=C/C(=O)CC[C@H](NC)C(=O)OC(C)C.
What is the InChIKey of 3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate?
The InChIKey is IACTUHWJKVYWKH-VMRPDLTNSA-N. The full InChI is InChI=1S/C10H18N2O3.C9H18N2O4.C4H10/c1-7(2)15-10(14)9(12-3)5-4-8(13)6-11;10-2-6-15-8-7-14-5-1-9(13)11-3-4-12;1-4(2)3/h6-7,9,11-12H,4-5H2,1-3H3;4H,1-3,5-8,10H2,(H,11,13);4H,1-3H3/b11-6+;;/t9-;;/m0../s1.
What are the key properties of 3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate?
3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate has a molecular weight of 490.64 g/mol, XLogP of 0.87, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethoxy)ethoxy]-N-(2-oxoethyl)propanamide;2-methylpropane;propan-2-yl (2S)-6-imino-2-(methylamino)-5-oxohexanoate is sourced from PubChem (CID 166076203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).