3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C22H38N2O10 — CID 146387622

IUPAC3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCOC(=O)/C=C\C(=O)NCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C22H38N2O10/c1-30-22(29)7-6-20(26)23-9-4-2-3-5-19(25)24-10-12-32-14-16-34-18-17-33-15-13-31-11-8-21(27)28/h6-7H,2-5,8-18H2,1H3,(H,23,26)(H,24,25)(H,27,28)/b7-6-
InChIKeyVTPVIIWDHQCROA-SREVYHEPSA-N
MW490.55 g/mol
LogP0.05
Rot. Bonds23

About 3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 146387622) has the molecular formula C22H38N2O10 and a molecular weight of 490.55 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID146387622
Molecular FormulaC22H38N2O10
Molecular Weight490.55 g/mol
Exact Mass490.25
IUPAC Name3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCOC(=O)/C=C\C(=O)NCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)O
InChIInChI=1S/C22H38N2O10/c1-30-22(29)7-6-20(26)23-9-4-2-3-5-19(25)24-10-12-32-14-16-34-18-17-33-15-13-31-11-8-21(27)28/h6-7H,2-5,8-18H2,1H3,(H,23,26)(H,24,25)(H,27,28)/b7-6-
InChIKeyVTPVIIWDHQCROA-SREVYHEPSA-N
XLogP0.05
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 146548060
3-[2-[2-(6-formamidohexanoylamino)ethoxy]ethoxy]propanoic acid
CID 135199713
6-(prop-2-enoylamino)-N-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]ethoxy]ethoxy]ethyl]hexanamide
CID 166503839
18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid
CID 176877409
8-[3-[2-[2-[2-[3-[3-[3-[2-[2-[2-[3-(7-carboxyheptylamino)-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-(7-carboxyheptylamino)-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]octanoic acid
CID 118440317
3-[[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]acetyl]amino]propanoic acid
CID 175998260
3-[2-[2-[2-[3-[3-[3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 123748562
16-oxo-16-(2-propoxyethylamino)hexadecanoic acid
CID 122592174
20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 167312677
16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 167312728
3-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]propanoic acid
CID 175775195
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 146387622) is 3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is COC(=O)/C=C\C(=O)NCCCCCC(=O)NCCOCCOCCOCCOCCC(=O)O.
What is the InChIKey of 3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is VTPVIIWDHQCROA-SREVYHEPSA-N. The full InChI is InChI=1S/C22H38N2O10/c1-30-22(29)7-6-20(26)23-9-4-2-3-5-19(25)24-10-12-32-14-16-34-18-17-33-15-13-31-11-8-21(27)28/h6-7H,2-5,8-18H2,1H3,(H,23,26)(H,24,25)(H,27,28)/b7-6-.
What are the key properties of 3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 490.55 g/mol, XLogP of 0.05, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 146387622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).