4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid

C17H23NO5S — CID 120536394

IUPAC4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccccc1)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C17H23NO5S/c19-16(20)10-6-11-18(13-14-7-2-1-3-8-14)17(21)15-9-4-5-12-24(15,22)23/h1-3,7-8,15H,4-6,9-13H2,(H,19,20)
InChIKeyHTJUPODUGFACNH-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.85
Rot. Bonds7

About 4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid

4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid (PubChem CID 120536394) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid
PubChem CID120536394
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccccc1)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C17H23NO5S/c19-16(20)10-6-11-18(13-14-7-2-1-3-8-14)17(21)15-9-4-5-12-24(15,22)23/h1-3,7-8,15H,4-6,9-13H2,(H,19,20)
InChIKeyHTJUPODUGFACNH-UHFFFAOYSA-N
XLogP1.85
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 120520228
4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid
CID 120689618
4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid
CID 124699854
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid
CID 120536427
N,N-dibenzylcyclohexanecarboxamide
CID 1371794
4-[benzyl(2-ethylbutanoyl)amino]butanoic acid
CID 120606664
N-(2-aminoethyl)-N-benzylcycloheptanecarboxamide
CID 62585571
3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 113421832
4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid
CID 120536393
N-benzyl-N-propylazepane-2-carboxamide
CID 64564177
3-[benzyl(cyclohexyl)amino]propanoic acid
CID 82327522

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid (CID 120536394) is 4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid is O=C(O)CCCN(Cc1ccccc1)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid?
The InChIKey is HTJUPODUGFACNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c19-16(20)10-6-11-18(13-14-7-2-1-3-8-14)17(21)15-9-4-5-12-24(15,22)23/h1-3,7-8,15H,4-6,9-13H2,(H,19,20).
What are the key properties of 4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid?
4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid has a molecular weight of 353.44 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120536394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).