2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid

C25H32N2O6S — CID 146405200

IUPAC2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1cc(CC(C)(C)C(=O)O)ccc1C)CC1(CCOCC1)O2
InChIInChI=1S/C25H32N2O6S/c1-17-11-21-22(26-14-17)33-25(7-9-32-10-8-25)16-27(34(21,30)31)15-20-12-19(6-5-18(20)2)13-24(3,4)23(28)29/h5-6,11-12,14H,7-10,13,15-16H2,1-4H3,(H,28,29)
InChIKeySTKHCUKDRWPRNS-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.48
Rot. Bonds5

About 2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[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-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid (PubChem CID 146405200) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[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-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
PubChem CID146405200
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1cc(CC(C)(C)C(=O)O)ccc1C)CC1(CCOCC1)O2
InChIInChI=1S/C25H32N2O6S/c1-17-11-21-22(26-14-17)33-25(7-9-32-10-8-25)16-27(34(21,30)31)15-20-12-19(6-5-18(20)2)13-24(3,4)23(28)29/h5-6,11-12,14H,7-10,13,15-16H2,1-4H3,(H,28,29)
InChIKeySTKHCUKDRWPRNS-UHFFFAOYSA-N
XLogP3.48
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10144731, Example 161
CID 118169812
US10144731, Example 81
CID 118170726
US10144731, Example 169
CID 118170785
US10144731, Example 225
CID 118188834
US10144731, Example 230
CID 122653388
US10144731, Example 84
CID 122653429
US10144731, Example 151
CID 122660638
3-[1-(2,2-difluoroethanimidoyl)-2-imino-3-methyl-4-pyridinyl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 146412961
2-[4-Fluoro-2-propan-2-yl-6-[2-[3-[(3-sulfamoyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]phenyl]acetic acid
CID 156107025
(3S)-3-[3-[[(4S)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]-4-methylphenyl]-3-[2-imino-3-methyl-1-(2,2,2-trifluoroethanimidoyl)-4-pyridinyl]-2,2-dimethylpropanoic acid
CID 164933799
Methyl 2-[4-[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoate
CID 18379538
2-[4-[4-(5-Ethoxy-3-pyridinyl)-3-methylphenyl]piperidin-1-yl]sulfonyl-2-methylpropanoic acid
CID 18379572

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[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-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid (CID 146405200) is 2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[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-[(8-methyl-1,1-dioxospiro[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-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid is Cc1cnc2c(c1)S(=O)(=O)N(Cc1cc(CC(C)(C)C(=O)O)ccc1C)CC1(CCOCC1)O2.
What is the InChIKey of 2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid?
The InChIKey is STKHCUKDRWPRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-17-11-21-22(26-14-17)33-25(7-9-32-10-8-25)16-27(34(21,30)31)15-20-12-19(6-5-18(20)2)13-24(3,4)23(28)29/h5-6,11-12,14H,7-10,13,15-16H2,1-4H3,(H,28,29).
What are the key properties of 2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[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-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 488.61 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 146405200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).