2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid

C33H62N2O9 — CID 122413582

IUPAC2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid
SMILESCC(=O)CCCCCCCCCCCCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)O
InChIInChI=1S/C33H62N2O9/c1-30(36)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-31(37)34-20-16-22-41-24-26-43-27-25-42-23-17-21-35-32(38)28-44-29-33(39)40/h2-29H2,1H3,(H,34,37)(H,35,38)(H,39,40)
InChIKeyAMCUYFZRMUPABI-UHFFFAOYSA-N
MW630.86 g/mol
LogP4.98
Rot. Bonds35

About 2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid

2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid (PubChem CID 122413582) has the molecular formula C33H62N2O9 and a molecular weight of 630.86 g/mol. Its IUPAC name is 2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid
PubChem CID122413582
Molecular FormulaC33H62N2O9
Molecular Weight630.86 g/mol
Exact Mass630.45
IUPAC Name2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid
SMILESCC(=O)CCCCCCCCCCCCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)O
InChIInChI=1S/C33H62N2O9/c1-30(36)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-31(37)34-20-16-22-41-24-26-43-27-25-42-23-17-21-35-32(38)28-44-29-33(39)40/h2-29H2,1H3,(H,34,37)(H,35,38)(H,39,40)
InChIKeyAMCUYFZRMUPABI-UHFFFAOYSA-N
XLogP4.98
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.86
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-6-oxoheptanamide
CID 142462796
18-oxo-18-[[4-oxo-4-[[4-oxo-4-[[4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]butyl]amino]butyl]amino]octadecanoic acid
CID 139387525
5-oxo-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]hexanamide
CID 129222312
(2S)-4-oxo-2-[3-oxo-3-[3-[2-[2-[3-[[2-(2-oxopropoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]propyl]tricosanedioic acid
CID 58249197
2-[2-[6-[[2-(carboxymethoxy)acetyl]amino]hexylamino]-2-oxoethoxy]acetic acid
CID 88852782
5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 89212622
19-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid;23-[2-[2-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]ethoxy]ethoxy]-20-oxotricosanoic acid;20-[3-[2-[2-[3-[[(6R)-6-carboxy-4,9-dioxodecanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-20-oxoicosanoic acid;21-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;19-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-16-oxononadecanoic acid;16-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;20-[2-[2-[5-[(4R)-4-carboxy-2,7-dioxooctoxy]-4-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 159889101
N-(11-oxododecyl)-2-propoxyacetamide
CID 20692360
5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130440881
N-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]heptanamide
CID 89417865
20-[3-[4-[6-[(4R)-4-acetyl-2,7-dioxooctoxy]-5-oxohexoxy]butoxy]propylamino]-20-oxoicosanoic acid
CID 159500205
11-[[2-[2-[2-(6-carboxyhexanoylamino)ethoxy]ethoxy]acetyl]amino]undecanoic acid;(Z)-prop-1-en-1-amine
CID 170598132

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid (CID 122413582) is 2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid is CC(=O)CCCCCCCCCCCCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)O.
What is the InChIKey of 2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid?
The InChIKey is AMCUYFZRMUPABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62N2O9/c1-30(36)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-31(37)34-20-16-22-41-24-26-43-27-25-42-23-17-21-35-32(38)28-44-29-33(39)40/h2-29H2,1H3,(H,34,37)(H,35,38)(H,39,40).
What are the key properties of 2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid?
2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid has a molecular weight of 630.86 g/mol, XLogP of 4.98, 35 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[3-[2-[2-[3-(18-oxononadecanoylamino)propoxy]ethoxy]ethoxy]propylamino]ethoxy]acetic acid is sourced from PubChem (CID 122413582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).