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

C18H23NO5S — CID 120690016

IUPAC2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)C1CC12CCS(=O)(=O)CC2
InChIInChI=1S/C18H23NO5S/c20-16(21)13-19(9-6-14-4-2-1-3-5-14)17(22)15-12-18(15)7-10-25(23,24)11-8-18/h1-5,15H,6-13H2,(H,20,21)
InChIKeyQZBZVYJZRGBVDE-UHFFFAOYSA-N
MW365.45 g/mol
LogP1.36
Rot. Bonds6

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

2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid (PubChem CID 120690016) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid
PubChem CID120690016
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)C1CC12CCS(=O)(=O)CC2
InChIInChI=1S/C18H23NO5S/c20-16(21)13-19(9-6-14-4-2-1-3-5-14)17(22)15-12-18(15)7-10-25(23,24)11-8-18/h1-5,15H,6-13H2,(H,20,21)
InChIKeyQZBZVYJZRGBVDE-UHFFFAOYSA-N
XLogP1.36
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid
CID 120689618
2-[cyclobutanecarbonyl(2-phenylethyl)amino]acetic acid
CID 119347597
3-[4-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]phenyl]propanoic acid
CID 120687981
2-[2-(dimethylamino)ethyl-[(2S)-spiro[2.2]pentane-2-carbonyl]amino]acetic acid
CID 126431608
2-[2,3-dihydro-1H-indene-1-carbonyl(2-phenylethyl)amino]acetic acid
CID 119347606
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
2-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetyl]-(2-phenylethyl)amino]acetic acid
CID 119347312
2-[[2-(oxan-4-yl)acetyl]-(2-phenylethyl)amino]acetic acid
CID 119347295
2-[(1-acetylpiperidine-4-carbonyl)-(2-phenylethyl)amino]acetic acid
CID 119347235
2-[1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonyl(2-phenylethyl)amino]acetic acid
CID 146136997
2-[[2-(cyclopropylmethoxy)acetyl]-(2-phenylethyl)amino]acetic acid
CID 119347195
1-amino-N-ethyl-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 60947468

Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid (CID 120690016) is 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid is O=C(O)CN(CCc1ccccc1)C(=O)C1CC12CCS(=O)(=O)CC2.
What is the InChIKey of 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid?
The InChIKey is QZBZVYJZRGBVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S/c20-16(21)13-19(9-6-14-4-2-1-3-5-14)17(22)15-12-18(15)7-10-25(23,24)11-8-18/h1-5,15H,6-13H2,(H,20,21).
What are the key properties of 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid?
2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid has a molecular weight of 365.45 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 120690016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).