2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid

C17H21NO6S — CID 120688349

IUPAC2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(NC(=O)C2CC23CCS(=O)(=O)CC3)C(=O)O)cc1
InChIInChI=1S/C17H21NO6S/c1-24-12-4-2-11(3-5-12)14(16(20)21)18-15(19)13-10-17(13)6-8-25(22,23)9-7-17/h2-5,13-14H,6-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyPCULJEAVLQLTCU-UHFFFAOYSA-N
MW367.42 g/mol
LogP1.15
Rot. Bonds5

About 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid

2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid (PubChem CID 120688349) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid
PubChem CID120688349
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(NC(=O)C2CC23CCS(=O)(=O)CC3)C(=O)O)cc1
InChIInChI=1S/C17H21NO6S/c1-24-12-4-2-11(3-5-12)14(16(20)21)18-15(19)13-10-17(13)6-8-25(22,23)9-7-17/h2-5,13-14H,6-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyPCULJEAVLQLTCU-UHFFFAOYSA-N
XLogP1.15
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid with MolForge

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Related Compounds

2-phenyl-2-(spiro[2.4]heptane-2-carbonylamino)acetic acid
CID 119197362
(2R)-2-phenyl-2-(spiro[2.2]pentane-2-carbonylamino)acetic acid
CID 122111245
N-(4-methoxyphenyl)spiro[2.3]hexane-2-carboxamide
CID 3967307
(2S)-2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 129466355
(2S)-2-[[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 129469534
(2S)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetic acid
CID 154100928
2-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-naphthalen-2-ylacetic acid
CID 120543523
2-[4-[1-(spiro[2.2]pentane-2-carbonylamino)ethyl]phenoxy]acetic acid
CID 122109303
2-(4-methoxyphenyl)-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]acetic acid
CID 120530324
N-[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
CID 136581169
2-(2,3-dimethylpentanoylamino)-2-(4-methoxyphenyl)acetic acid
CID 120530355
2-(cyclohexylamino)-2-(4-methoxyphenyl)acetic acid
CID 54892880

Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid?
The IUPAC name of 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid (CID 120688349) is 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid?
The canonical SMILES for 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid is COc1ccc(C(NC(=O)C2CC23CCS(=O)(=O)CC3)C(=O)O)cc1.
What is the InChIKey of 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid?
The InChIKey is PCULJEAVLQLTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-24-12-4-2-11(3-5-12)14(16(20)21)18-15(19)13-10-17(13)6-8-25(22,23)9-7-17/h2-5,13-14H,6-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid?
2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid has a molecular weight of 367.42 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid is sourced from PubChem (CID 120688349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).