(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C24H22N2O6 — CID 169198633

IUPAC(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(NCC(=O)N1CC2(C[C@H]1C(=O)O)OCCO2)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C24H22N2O6/c27-21(26-14-24(31-7-8-32-24)12-20(26)23(29)30)13-25-22(28)18-6-5-17-9-15-3-1-2-4-16(15)10-19(17)11-18/h1-6,9-11,20H,7-8,12-14H2,(H,25,28)(H,29,30)/t20-/m0/s1
InChIKeyKVIFFFXLGDFWGA-FQEVSTJZSA-N
MW434.45 g/mol
LogP2.15
Rot. Bonds4

About (8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 169198633) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is (8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID169198633
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Name(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(NCC(=O)N1CC2(C[C@H]1C(=O)O)OCCO2)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C24H22N2O6/c27-21(26-14-24(31-7-8-32-24)12-20(26)23(29)30)13-25-22(28)18-6-5-17-9-15-3-1-2-4-16(15)10-19(17)11-18/h1-6,9-11,20H,7-8,12-14H2,(H,25,28)(H,29,30)/t20-/m0/s1
InChIKeyKVIFFFXLGDFWGA-FQEVSTJZSA-N
XLogP2.15
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
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

(8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169197807
methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169198527
7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 175689140
(8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 170296331
7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170165044
[(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate
CID 169199338
(8S)-7-[2-(methoxycarbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 59610759
7-[2-(methylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169199152
(8S)-N-[(3-acetamidophenyl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 162515470
7-[2-[(4-phenoxybenzoyl)amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 174197001
N-[2-(2-amino-4-pyridinyl)ethyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 167395705
(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 163225779

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 169198633) is (8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is O=C(NCC(=O)N1CC2(C[C@H]1C(=O)O)OCCO2)c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of (8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is KVIFFFXLGDFWGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22N2O6/c27-21(26-14-24(31-7-8-32-24)12-20(26)23(29)30)13-25-22(28)18-6-5-17-9-15-3-1-2-4-16(15)10-19(17)11-18/h1-6,9-11,20H,7-8,12-14H2,(H,25,28)(H,29,30)/t20-/m0/s1.
What are the key properties of (8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 169198633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).