3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid

C13H17NO5S — CID 84816151

IUPAC3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid
SMILESNC1CS(=O)(=O)CCC1(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO5S/c14-11-8-20(18,19)6-5-13(11,12(16)17)7-9-1-3-10(15)4-2-9/h1-4,11,15H,5-8,14H2,(H,16,17)
InChIKeyRKDRMGKLZVXOMD-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.15
Rot. Bonds3

About 3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid

3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid (PubChem CID 84816151) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid
PubChem CID84816151
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid
SMILESNC1CS(=O)(=O)CCC1(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO5S/c14-11-8-20(18,19)6-5-13(11,12(16)17)7-9-1-3-10(15)4-2-9/h1-4,11,15H,5-8,14H2,(H,16,17)
InChIKeyRKDRMGKLZVXOMD-UHFFFAOYSA-N
XLogP0.15
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-iodophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 113289960
2-[(4-hydroxyphenyl)methyl]oxirane-2-carboxylic acid
CID 86123845
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 102883213
trans-(1S,2R)-2-amino-1-[(3-methylphenyl)methyl]cycloheptane-1-carboxylic acid
CID 138969232
(3S,4S)-4-benzyl-3-hydroxy-1-[3-(4-hydroxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 135115264
(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide
CID 61149291
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 7088098
3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 105410664
3-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-1-methylurea
CID 97020320
1-[(4-hydroxyphenyl)methyl]cyclopentane-1-carbaldehyde
CID 130700503
3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 78991855
cis-(1S,3R)-3-[(4-hydroxyphenyl)methyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 125114166

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid (CID 84816151) is 3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid is NC1CS(=O)(=O)CCC1(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is RKDRMGKLZVXOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c14-11-8-20(18,19)6-5-13(11,12(16)17)7-9-1-3-10(15)4-2-9/h1-4,11,15H,5-8,14H2,(H,16,17).
What are the key properties of 3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid?
3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-hydroxyphenyl)methyl]-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 84816151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).