2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C24H33F3N2O7 — CID 23322742

IUPAC2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C(CCc1ccccc1)NC1CCCCCCN(CC(=O)O)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N2O5.C2HF3O2/c1-2-29-22(28)19(14-13-17-10-6-5-7-11-17)23-18-12-8-3-4-9-15-24(21(18)27)16-20(25)26;3-2(4,5)1(6)7/h5-7,10-11,18-19,23H,2-4,8-9,12-16H2,1H3,(H,25,26);(H,6,7)
InChIKeyDHIFRVQUWGSLPK-UHFFFAOYSA-N
MW518.53 g/mol
LogP3.02
Rot. Bonds9

About 2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 23322742) has the molecular formula C24H33F3N2O7 and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID23322742
Molecular FormulaC24H33F3N2O7
Molecular Weight518.53 g/mol
Exact Mass518.22
IUPAC Name2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C(CCc1ccccc1)NC1CCCCCCN(CC(=O)O)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N2O5.C2HF3O2/c1-2-29-22(28)19(14-13-17-10-6-5-7-11-17)23-18-12-8-3-4-9-15-24(21(18)27)16-20(25)26;3-2(4,5)1(6)7/h5-7,10-11,18-19,23H,2-4,8-9,12-16H2,1H3,(H,25,26);(H,6,7)
InChIKeyDHIFRVQUWGSLPK-UHFFFAOYSA-N
XLogP3.02
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
CID 23322753
2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
CID 23322524
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]azocan-1-yl]acetic acid
CID 70477640
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid;hydrochloride
CID 13338738
methyl (2S)-2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoazepan-1-yl]-4-methylpentanoate
CID 10647053
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 2751
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid chloride
CID 71296885
2-[(3R)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
CID 56924237
2-[[1-(2-carboxyethyl)-2-oxoazepan-3-yl]amino]-4-phenylbutanoic acid
CID 70547240
(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrochloride
CID 70393319
ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
CID 56990838

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 23322742) is 2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid is CCOC(=O)C(CCc1ccccc1)NC1CCCCCCN(CC(=O)O)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DHIFRVQUWGSLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5.C2HF3O2/c1-2-29-22(28)19(14-13-17-10-6-5-7-11-17)23-18-12-8-3-4-9-15-24(21(18)27)16-20(25)26;3-2(4,5)1(6)7/h5-7,10-11,18-19,23H,2-4,8-9,12-16H2,1H3,(H,25,26);(H,6,7).
What are the key properties of 2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 518.53 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23322742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).