(2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid

C15H20N2O3S — CID 106443162

About (2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid

(2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid (PubChem CID 106443162) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid
• PubChem CID: 106443162
• Molecular Formula: C15H20N2O3S
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.12
• IUPAC Name: (2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid
• SMILES: CC(C)(SC1CCc2ccccc2NC1=O)[C@@H](N)C(=O)O
• InChI: InChI=1S/C15H20N2O3S/c1-15(2,12(16)14(19)20)21-11-8-7-9-5-3-4-6-10(9)17-13(11)18/h3-6,11-12H,7-8,16H2,1-2H3,(H,17,18)(H,19,20)/t11?,12-/m0/s1
• InChIKey: GRFKKLFSCANLCN-KIYNQFGBSA-N
• XLogP: 1.86
• TPSA: 92.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.40
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid?

The IUPAC name of (2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid (CID 106443162) is (2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid.

What is the SMILES notation for (2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid?

The canonical SMILES for (2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid is CC(C)(SC1CCc2ccccc2NC1=O)[C@@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid?

The InChIKey is GRFKKLFSCANLCN-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(2,12(16)14(19)20)21-11-8-7-9-5-3-4-6-10(9)17-13(11)18/h3-6,11-12H,7-8,16H2,1-2H3,(H,17,18)(H,19,20)/t11?,12-/m0/s1.

What are the key properties of (2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid?

(2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid has a molecular weight of 308.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 106443162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).