2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid

C22H22N2O5 — CID 120548015

IUPAC2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid
SMILESO=C(Cn1c2ccccc2c(=O)c2ccccc21)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C22H22N2O5/c25-19(23-20(22(27)28)14-6-5-11-29-13-14)12-24-17-9-3-1-7-15(17)21(26)16-8-2-4-10-18(16)24/h1-4,7-10,14,20H,5-6,11-13H2,(H,23,25)(H,27,28)
InChIKeyDBPOIQKJROWCIW-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.15
Rot. Bonds5

About 2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid

2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid (PubChem CID 120548015) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid
PubChem CID120548015
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid
SMILESO=C(Cn1c2ccccc2c(=O)c2ccccc21)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C22H22N2O5/c25-19(23-20(22(27)28)14-6-5-11-29-13-14)12-24-17-9-3-1-7-15(17)21(26)16-8-2-4-10-18(16)24/h1-4,7-10,14,20H,5-6,11-13H2,(H,23,25)(H,27,28)
InChIKeyDBPOIQKJROWCIW-UHFFFAOYSA-N
XLogP2.15
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 120549078
N-(2-amino-1-cyclohexylethyl)-2-(9-oxoacridin-10-yl)acetamide;hydrochloride
CID 119590242
2-(oxan-3-yl)-2-[[(E)-5-phenylpent-4-enoyl]amino]acetic acid
CID 120548857
2-[[2-(2,6-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547999
2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548405
2-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547784
2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid
CID 120549036
2-(oxan-3-yl)-2-[(2-oxo-1H-quinoline-4-carbonyl)amino]acetic acid
CID 120547561
2-(oxan-3-yl)-2-[(2-quinolin-8-ylacetyl)amino]acetic acid
CID 120549107
2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid
CID 120548890
2-[[2-(7-methoxynaphthalen-1-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548031
2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid
CID 120547564

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid (CID 120548015) is 2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid is O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid?
The InChIKey is DBPOIQKJROWCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c25-19(23-20(22(27)28)14-6-5-11-29-13-14)12-24-17-9-3-1-7-15(17)21(26)16-8-2-4-10-18(16)24/h1-4,7-10,14,20H,5-6,11-13H2,(H,23,25)(H,27,28).
What are the key properties of 2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid?
2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid has a molecular weight of 394.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 120548015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).