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

C19H25NO5S — CID 120689618

IUPAC4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccccc1)C(=O)C1CC12CCS(=O)(=O)CC2
InChIInChI=1S/C19H25NO5S/c21-17(22)7-4-10-20(14-15-5-2-1-3-6-15)18(23)16-13-19(16)8-11-26(24,25)12-9-19/h1-3,5-6,16H,4,7-14H2,(H,21,22)
InChIKeyOMLXRKQCXROLIE-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.09
Rot. Bonds7

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

4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid (PubChem CID 120689618) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid
PubChem CID120689618
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccccc1)C(=O)C1CC12CCS(=O)(=O)CC2
InChIInChI=1S/C19H25NO5S/c21-17(22)7-4-10-20(14-15-5-2-1-3-6-15)18(23)16-13-19(16)8-11-26(24,25)12-9-19/h1-3,5-6,16H,4,7-14H2,(H,21,22)
InChIKeyOMLXRKQCXROLIE-UHFFFAOYSA-N
XLogP2.09
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid
CID 120690016
4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid
CID 120536394
4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid
CID 124699854
N-(3-aminopropyl)-N-benzyl-2,2-dimethylcyclopropane-1-carboxamide
CID 107366064
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid
CID 120687981
4-[benzyl(2-ethylbutanoyl)amino]butanoic acid
CID 120606664
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid
CID 120536427
4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid
CID 120536393
6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 60948107
N-(3-aminopropyl)-N-benzyloxane-4-carboxamide
CID 107366082

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid (CID 120689618) is 4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid is O=C(O)CCCN(Cc1ccccc1)C(=O)C1CC12CCS(=O)(=O)CC2.
What is the InChIKey of 4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid?
The InChIKey is OMLXRKQCXROLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c21-17(22)7-4-10-20(14-15-5-2-1-3-6-15)18(23)16-13-19(16)8-11-26(24,25)12-9-19/h1-3,5-6,16H,4,7-14H2,(H,21,22).
What are the key properties of 4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid?
4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid has a molecular weight of 379.48 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120689618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).