(2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid

C13H18N2O4S — CID 167934683

About (2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid

(2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid (PubChem CID 167934683) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
• PubChem CID: 167934683
• Molecular Formula: C13H18N2O4S
• Molecular Weight: 298.36 g/mol
• Exact Mass: 298.10
• IUPAC Name: (2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
• SMILES: CSc1cc2c(cc1CNC[C@@H](N)C(=O)O)OCCO2
• InChI: InChI=1S/C13H18N2O4S/c1-20-12-5-11-10(18-2-3-19-11)4-8(12)6-15-7-9(14)13(16)17/h4-5,9,15H,2-3,6-7,14H2,1H3,(H,16,17)/t9-/m1/s1
• InChIKey: NUTGWXYRQUHOAQ-SECBINFHSA-N
• XLogP: 0.68
• TPSA: 93.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.36
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid?

The IUPAC name of (2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid (CID 167934683) is (2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid?

The canonical SMILES for (2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid is CSc1cc2c(cc1CNC[C@@H](N)C(=O)O)OCCO2.

What is the InChIKey of (2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid?

The InChIKey is NUTGWXYRQUHOAQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-20-12-5-11-10(18-2-3-19-11)4-8(12)6-15-7-9(14)13(16)17/h4-5,9,15H,2-3,6-7,14H2,1H3,(H,16,17)/t9-/m1/s1.

What are the key properties of (2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid?

(2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid is sourced from PubChem (CID 167934683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).