2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid

C13H21N3O5 — CID 114945698

About 2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid

2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid (PubChem CID 114945698) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid
• PubChem CID: 114945698
• Molecular Formula: C13H21N3O5
• Molecular Weight: 299.33 g/mol
• Exact Mass: 299.15
• IUPAC Name: 2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid
• SMILES: CC1(C)C2OCCC2C1(N)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C13H21N3O5/c1-12(2)10-7(3-4-21-10)13(12,14)11(20)16-5-8(17)15-6-9(18)19/h7,10H,3-6,14H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)
• InChIKey: QUAZRLMBVCVDFQ-UHFFFAOYSA-N
• XLogP: -1.55
• TPSA: 130.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.33
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid (CID 114945698) is 2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid is CC1(C)C2OCCC2C1(N)C(=O)NCC(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid?

The InChIKey is QUAZRLMBVCVDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-12(2)10-7(3-4-21-10)13(12,14)11(20)16-5-8(17)15-6-9(18)19/h7,10H,3-6,14H2,1-2H3,(H,15,17)(H,16,20)(H,18,19).

What are the key properties of 2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid?

2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid has a molecular weight of 299.33 g/mol, XLogP of -1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(6-amino-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carbonyl)amino]acetyl]amino]acetic acid is sourced from PubChem (CID 114945698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).