(2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid

C16H23NO3S — CID 61173100

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

(2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid (PubChem CID 61173100) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
• PubChem CID: 61173100
• Molecular Formula: C16H23NO3S
• Molecular Weight: 309.43 g/mol
• Exact Mass: 309.14
• IUPAC Name: (2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
• SMILES: CCC(C)[C@H](NC(=O)c1cc2c(s1)CCC(C)C2)C(=O)O
• InChI: InChI=1S/C16H23NO3S/c1-4-10(3)14(16(19)20)17-15(18)13-8-11-7-9(2)5-6-12(11)21-13/h8-10,14H,4-7H2,1-3H3,(H,17,18)(H,19,20)/t9?,10?,14-/m0/s1
• InChIKey: DJZJJYPMLDDFPE-FDZGAKKTSA-N
• XLogP: 3.10
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• 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 (2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid?

The IUPAC name of (2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid (CID 61173100) is (2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid.

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

The canonical SMILES for (2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid is CCC(C)[C@H](NC(=O)c1cc2c(s1)CCC(C)C2)C(=O)O.

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

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

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

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

Where does this data come from?

All data for (2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 61173100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).