2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid

C14H17NO5S — CID 104517425

IUPAC2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid
SMILESO=C(O)C(NC(=O)C1CCCCS1(=O)=O)c1ccccc1
InChIInChI=1S/C14H17NO5S/c16-13(11-8-4-5-9-21(11,19)20)15-12(14(17)18)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)
InChIKeyUSKMXBBBPQWSQW-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.90
Rot. Bonds4

About 2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid

2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid (PubChem CID 104517425) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid
PubChem CID104517425
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid
SMILESO=C(O)C(NC(=O)C1CCCCS1(=O)=O)c1ccccc1
InChIInChI=1S/C14H17NO5S/c16-13(11-8-4-5-9-21(11,19)20)15-12(14(17)18)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)
InChIKeyUSKMXBBBPQWSQW-UHFFFAOYSA-N
XLogP0.90
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-2-carboxamide
CID 104522404
(2R)-2-(cyclooctanecarbonylamino)-2-phenylacetic acid
CID 65018923
(2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid
CID 107175933
(2S)-2-phenyl-2-(thiane-2-carbonylamino)acetic acid
CID 104897044
(2R)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylacetic acid
CID 119368013
(2S)-2-phenyl-2-(thiolane-2-carbonylamino)acetic acid
CID 113265156
2-phenyl-2-(spiro[2.4]heptane-2-carbonylamino)acetic acid
CID 119197362
2-[(2-aminocyclopentanecarbonyl)amino]-2-phenylacetic acid
CID 64822644
(2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid
CID 28778740
(2S,5R)-5-[[carboxy(phenyl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 167986499
(2R)-2-[(2-cyclopropylcyclopropanecarbonyl)amino]-2-phenylacetic acid
CID 119367879
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid?
The IUPAC name of 2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid (CID 104517425) is 2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid?
The canonical SMILES for 2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid is O=C(O)C(NC(=O)C1CCCCS1(=O)=O)c1ccccc1.
What is the InChIKey of 2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid?
The InChIKey is USKMXBBBPQWSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-13(11-8-4-5-9-21(11,19)20)15-12(14(17)18)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid?
2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid has a molecular weight of 311.36 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiane-2-carbonyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 104517425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).