3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid

C15H19NO3S2 — CID 119347784

IUPAC3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C15H19NO3S2/c1-10(9-13(17)18)16-14(19)11-3-5-12(6-4-11)15-20-7-2-8-21-15/h3-6,10,15H,2,7-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyFPLLXWVSQFUZRQ-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.15
Rot. Bonds5

About 3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid

3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid (PubChem CID 119347784) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid
PubChem CID119347784
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC Name3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C15H19NO3S2/c1-10(9-13(17)18)16-14(19)11-3-5-12(6-4-11)15-20-7-2-8-21-15/h3-6,10,15H,2,7-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyFPLLXWVSQFUZRQ-UHFFFAOYSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-dithian-2-yl)-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 35941522
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591
3-[(4-iodobenzoyl)amino]butanoic acid
CID 43240598
3-[(4-tert-butylbenzoyl)amino]butanoic acid
CID 18370033
N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-(1,3-dithiolan-2-yl)benzamide
CID 78773214
4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide
CID 119430624
N-(dicyclopropylmethyl)-4-(1,3-dithiolan-2-yl)benzamide
CID 36573754
N-(2-aminoethyl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119382886
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-4-(1,3-dithiolan-2-yl)benzamide
CID 8937300
3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43240739
4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
CID 18161968
2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid
CID 119199136

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid?
The IUPAC name of 3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid (CID 119347784) is 3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of 3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid?
The InChIKey is FPLLXWVSQFUZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-10(9-13(17)18)16-14(19)11-3-5-12(6-4-11)15-20-7-2-8-21-15/h3-6,10,15H,2,7-9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid?
3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid has a molecular weight of 325.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119347784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).