3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid

C16H21NO4S2 — CID 166422501

IUPAC3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCC1(C)Cc2cc(C(=O)NCCSSCCC(=O)O)ccc2O1
InChIInChI=1S/C16H21NO4S2/c1-16(2)10-12-9-11(3-4-13(12)21-16)15(20)17-6-8-23-22-7-5-14(18)19/h3-4,9H,5-8,10H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyDYWQORHBNOIGDK-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.99
Rot. Bonds8

About 3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid

3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422501) has the molecular formula C16H21NO4S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
PubChem CID166422501
Molecular FormulaC16H21NO4S2
Molecular Weight355.48 g/mol
Exact Mass355.09
IUPAC Name3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
SMILESCC1(C)Cc2cc(C(=O)NCCSSCCC(=O)O)ccc2O1
InChIInChI=1S/C16H21NO4S2/c1-16(2)10-12-9-11(3-4-13(12)21-16)15(20)17-6-8-23-22-7-5-14(18)19/h3-4,9H,5-8,10H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyDYWQORHBNOIGDK-UHFFFAOYSA-N
XLogP2.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid
CID 108805234
3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
CID 117312423
3-[2-[(1-methylindole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422755
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one
CID 62325780
N-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethyl]-4-methoxybenzamide
CID 119121934
(3,5-difluorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
CID 62325416
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone
CID 81429341
3-[2-[[4-(acetamidomethyl)benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 167984660
4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid
CID 62324698
3-[2-[(4-hydroxy-3-nitrobenzoyl)amino]ethyldisulfanyl]propanoic acid
CID 166425203
N-(2-hydroxyethyl)-2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-7-carboxamide
CID 94980333

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid (CID 166422501) is 3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid is CC1(C)Cc2cc(C(=O)NCCSSCCC(=O)O)ccc2O1.
What is the InChIKey of 3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
The InChIKey is DYWQORHBNOIGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S2/c1-16(2)10-12-9-11(3-4-13(12)21-16)15(20)17-6-8-23-22-7-5-14(18)19/h3-4,9H,5-8,10H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid?
3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid has a molecular weight of 355.48 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-carbonyl)amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).