2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid

C14H20N2O2 — CID 79621763

IUPAC2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid
SMILESCC(C)(CN1CCNCc2ccccc21)C(=O)O
InChIInChI=1S/C14H20N2O2/c1-14(2,13(17)18)10-16-8-7-15-9-11-5-3-4-6-12(11)16/h3-6,15H,7-10H2,1-2H3,(H,17,18)
InChIKeyTUKKAGXATNWZJG-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.71
Rot. Bonds3

About 2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid

2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid (PubChem CID 79621763) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid
PubChem CID79621763
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid
SMILESCC(C)(CN1CCNCc2ccccc21)C(=O)O
InChIInChI=1S/C14H20N2O2/c1-14(2,13(17)18)10-16-8-7-15-9-11-5-3-4-6-12(11)16/h3-6,15H,7-10H2,1-2H3,(H,17,18)
InChIKeyTUKKAGXATNWZJG-UHFFFAOYSA-N
XLogP1.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid (CID 79621763) is 2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid is CC(C)(CN1CCNCc2ccccc21)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid?
The InChIKey is TUKKAGXATNWZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,13(17)18)10-16-8-7-15-9-11-5-3-4-6-12(11)16/h3-6,15H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid?
2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid has a molecular weight of 248.33 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid is sourced from PubChem (CID 79621763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).