2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid

C15H19NO4S2 — CID 119189107

IUPAC2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C15H19NO4S2/c1-20-7-6-16(10-13(17)18)14(19)11-2-4-12(5-3-11)15-21-8-9-22-15/h2-5,15H,6-10H2,1H3,(H,17,18)
InChIKeyVUMJYVJYVLCJAO-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.34
Rot. Bonds7

About 2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid

2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid (PubChem CID 119189107) has the molecular formula C15H19NO4S2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid
PubChem CID119189107
Molecular FormulaC15H19NO4S2
Molecular Weight341.45 g/mol
Exact Mass341.08
IUPAC Name2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C15H19NO4S2/c1-20-7-6-16(10-13(17)18)14(19)11-2-4-12(5-3-11)15-21-8-9-22-15/h2-5,15H,6-10H2,1H3,(H,17,18)
InChIKeyVUMJYVJYVLCJAO-UHFFFAOYSA-N
XLogP2.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-acetylbenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119188945
2-[2-methoxyethyl-(4-methylbenzoyl)amino]acetic acid
CID 54969089
4-(1,3-dithiolan-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbenzamide
CID 87022112
2-[2-methoxyethyl-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]acetic acid
CID 119189237
2-[[4-(2-amino-2-oxoethoxy)benzoyl]-(2-methoxyethyl)amino]acetic acid
CID 119189503
2-[2-methoxyethyl-[3-(methoxymethyl)thiophene-2-carbonyl]amino]acetic acid
CID 120516155
4-(1,3-dithiolan-2-yl)-N,N-bis(prop-2-enyl)benzamide
CID 86976136
2-[(4-fluoro-3-methoxybenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 81283722
2-[(4-imidazol-1-ylbenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119348134
N-[2-(dimethylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 78882701
4-(1,3-dithiolan-2-yl)-N-methoxybenzamide
CID 27745104
4-(1,3-dithiolan-2-yl)-N-ethyl-N-phenylbenzamide
CID 86977726

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid (CID 119189107) is 2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid?
The InChIKey is VUMJYVJYVLCJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S2/c1-20-7-6-16(10-13(17)18)14(19)11-2-4-12(5-3-11)15-21-8-9-22-15/h2-5,15H,6-10H2,1H3,(H,17,18).
What are the key properties of 2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid?
2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid has a molecular weight of 341.45 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-dithiolan-2-yl)benzoyl]-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 119189107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).