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

C15H19NO3S2 — CID 119199136

IUPAC2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1ccc(C2SCCS2)cc1)C(=O)O
InChIInChI=1S/C15H19NO3S2/c1-3-15(2,14(18)19)16-12(17)10-4-6-11(7-5-10)13-20-8-9-21-13/h4-7,13H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKSNCTBWPBPSPKP-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.15
Rot. Bonds5

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

2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid (PubChem CID 119199136) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid
PubChem CID119199136
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC Name2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1ccc(C2SCCS2)cc1)C(=O)O
InChIInChI=1S/C15H19NO3S2/c1-3-15(2,14(18)19)16-12(17)10-4-6-11(7-5-10)13-20-8-9-21-13/h4-7,13H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKSNCTBWPBPSPKP-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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid (CID 119199136) is 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1ccc(C2SCCS2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid?
The InChIKey is KSNCTBWPBPSPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-3-15(2,14(18)19)16-12(17)10-4-6-11(7-5-10)13-20-8-9-21-13/h4-7,13H,3,8-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid?
2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic 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 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 119199136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).