2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid

C24H30N2O5S — CID 146413217

IUPAC2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
SMILESCc1ccc(CC(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O
InChIInChI=1S/C24H30N2O5S/c1-17-6-7-18(14-23(2,3)22(27)28)13-19(17)15-26-16-24(8-11-30-12-9-24)31-21-20(32(26)29)5-4-10-25-21/h4-7,10,13H,8-9,11-12,14-16H2,1-3H3,(H,27,28)
InChIKeyHYVYQOMHXJZETF-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.51
Rot. Bonds5

About 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid

2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid (PubChem CID 146413217) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
PubChem CID146413217
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
SMILESCc1ccc(CC(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O
InChIInChI=1S/C24H30N2O5S/c1-17-6-7-18(14-23(2,3)22(27)28)13-19(17)15-26-16-24(8-11-30-12-9-24)31-21-20(32(26)29)5-4-10-25-21/h4-7,10,13H,8-9,11-12,14-16H2,1-3H3,(H,27,28)
InChIKeyHYVYQOMHXJZETF-UHFFFAOYSA-N
XLogP3.51
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid with MolForge

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Related Compounds

2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146413154
3-[3-amino-4-[amino(methyl)amino]-5-(difluoromethoxy)phenyl]-2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
CID 146413203
3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid
CID 146413379
3-[[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]amino]propan-1-ol
CID 146413047
6-[amino(cyclopropyl)amino]-2-methyl-3-[[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]methyl]aniline
CID 146413376
tert-butyl 3-[2-[(2-methylphenyl)methyl]-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-7-yl]propanoate
CID 146413342
2-[[2-methyl-5-[[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]phenyl]methyl]spiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine] 1-oxide
CID 146413533
2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide
CID 146412956
3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146413205
2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide
CID 146413263
(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 146372657
3-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]-3-[3-[(1,1-dihydroxyspiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 146372275

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid (CID 146413217) is 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid is Cc1ccc(CC(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O.
What is the InChIKey of 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid?
The InChIKey is HYVYQOMHXJZETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-17-6-7-18(14-23(2,3)22(27)28)13-19(17)15-26-16-24(8-11-30-12-9-24)31-21-20(32(26)29)5-4-10-25-21/h4-7,10,13H,8-9,11-12,14-16H2,1-3H3,(H,27,28).
What are the key properties of 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid?
2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 458.58 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 146413217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).