2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid

C21H28N2O10 — CID 19784057

IUPAC2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid
SMILESC=CC(=O)O.CC(=O)OCCONC(=O)Cc1cccc(CC(=O)NOCCOC(C)=O)c1
InChIInChI=1S/C18H24N2O8.C3H4O2/c1-13(21)25-6-8-27-19-17(23)11-15-4-3-5-16(10-15)12-18(24)20-28-9-7-26-14(2)22;1-2-3(4)5/h3-5,10H,6-9,11-12H2,1-2H3,(H,19,23)(H,20,24);2H,1H2,(H,4,5)
InChIKeyUFVRRCBTKCXHQH-UHFFFAOYSA-N
MW468.46 g/mol
LogP0.25
Rot. Bonds13

About 2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid

2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid (PubChem CID 19784057) has the molecular formula C21H28N2O10 and a molecular weight of 468.46 g/mol. Its IUPAC name is 2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid.

Molecular Properties

Compound Name2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid
PubChem CID19784057
Molecular FormulaC21H28N2O10
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid
SMILESC=CC(=O)O.CC(=O)OCCONC(=O)Cc1cccc(CC(=O)NOCCOC(C)=O)c1
InChIInChI=1S/C18H24N2O8.C3H4O2/c1-13(21)25-6-8-27-19-17(23)11-15-4-3-5-16(10-15)12-18(24)20-28-9-7-26-14(2)22;1-2-3(4)5/h3-5,10H,6-9,11-12H2,1-2H3,(H,19,23)(H,20,24);2H,1H2,(H,4,5)
InChIKeyUFVRRCBTKCXHQH-UHFFFAOYSA-N
XLogP0.25
TPSA166.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 50.25
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid?
The IUPAC name of 2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid (CID 19784057) is 2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid.
What is the SMILES notation for 2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid?
The canonical SMILES for 2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid is C=CC(=O)O.CC(=O)OCCONC(=O)Cc1cccc(CC(=O)NOCCOC(C)=O)c1.
What is the InChIKey of 2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid?
The InChIKey is UFVRRCBTKCXHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O8.C3H4O2/c1-13(21)25-6-8-27-19-17(23)11-15-4-3-5-16(10-15)12-18(24)20-28-9-7-26-14(2)22;1-2-3(4)5/h3-5,10H,6-9,11-12H2,1-2H3,(H,19,23)(H,20,24);2H,1H2,(H,4,5).
What are the key properties of 2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid?
2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid has a molecular weight of 468.46 g/mol, XLogP of 0.25, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[2-(2-acetyloxyethoxyamino)-2-oxoethyl]phenyl]acetyl]amino]oxyethyl acetate;prop-2-enoic acid is sourced from PubChem (CID 19784057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).