(2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid

C16H23NO3S — CID 103926498

About (2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid

(2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid (PubChem CID 103926498) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
• PubChem CID: 103926498
• Molecular Formula: C16H23NO3S
• Molecular Weight: 309.43 g/mol
• Exact Mass: 309.14
• IUPAC Name: (2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid
• SMILES: CC1CCc2c(C(=O)N[C@@H](C(=O)O)C(C)(C)C)csc2C1
• InChI: InChI=1S/C16H23NO3S/c1-9-5-6-10-11(8-21-12(10)7-9)14(18)17-13(15(19)20)16(2,3)4/h8-9,13H,5-7H2,1-4H3,(H,17,18)(H,19,20)/t9?,13-/m0/s1
• InChIKey: OGHYTURJYSLHKH-NCWAPJAISA-N
• XLogP: 3.10
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.43
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid?

The IUPAC name of (2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid (CID 103926498) is (2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid.

What is the SMILES notation for (2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid?

The canonical SMILES for (2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid is CC1CCc2c(C(=O)N[C@@H](C(=O)O)C(C)(C)C)csc2C1.

What is the InChIKey of (2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid?

The InChIKey is OGHYTURJYSLHKH-NCWAPJAISA-N. The full InChI is InChI=1S/C16H23NO3S/c1-9-5-6-10-11(8-21-12(10)7-9)14(18)17-13(15(19)20)16(2,3)4/h8-9,13H,5-7H2,1-4H3,(H,17,18)(H,19,20)/t9?,13-/m0/s1.

What are the key properties of (2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid?

(2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3,3-dimethyl-2-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 103926498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).