2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid

C16H22N2O4 — CID 124696109

About 2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid

2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid (PubChem CID 124696109) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid
• PubChem CID: 124696109
• Molecular Formula: C16H22N2O4
• Molecular Weight: 306.36 g/mol
• Exact Mass: 306.16
• IUPAC Name: 2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid
• SMILES: C[C@@H]1c2ccccc2O[C@H]1C(=O)N(CCN(C)C)CC(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-11-12-6-4-5-7-13(12)22-15(11)16(21)18(10-14(19)20)9-8-17(2)3/h4-7,11,15H,8-10H2,1-3H3,(H,19,20)/t11-,15-/m1/s1
• InChIKey: PZDIPEQYUVXFLT-IAQYHMDHSA-N
• XLogP: 1.03
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.36
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid (CID 124696109) is 2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid is C[C@@H]1c2ccccc2O[C@H]1C(=O)N(CCN(C)C)CC(=O)O.

What is the InChIKey of 2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid?

The InChIKey is PZDIPEQYUVXFLT-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-12-6-4-5-7-13(12)22-15(11)16(21)18(10-14(19)20)9-8-17(2)3/h4-7,11,15H,8-10H2,1-3H3,(H,19,20)/t11-,15-/m1/s1.

What are the key properties of 2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid?

2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethyl-[(2R,3R)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 124696109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).