2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid

C16H23NO5 — CID 82187433

IUPAC2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid
SMILESCCOc1cccc2c1OC(C)(C)C(N(C)CC(=O)O)C2O
InChIInChI=1S/C16H23NO5/c1-5-21-11-8-6-7-10-13(20)15(17(4)9-12(18)19)16(2,3)22-14(10)11/h6-8,13,15,20H,5,9H2,1-4H3,(H,18,19)
InChIKeyMXQZDTVYUAWOCK-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.67
Rot. Bonds5

About 2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid

2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid (PubChem CID 82187433) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid
PubChem CID82187433
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid
SMILESCCOc1cccc2c1OC(C)(C)C(N(C)CC(=O)O)C2O
InChIInChI=1S/C16H23NO5/c1-5-21-11-8-6-7-10-13(20)15(17(4)9-12(18)19)16(2,3)22-14(10)11/h6-8,13,15,20H,5,9H2,1-4H3,(H,18,19)
InChIKeyMXQZDTVYUAWOCK-UHFFFAOYSA-N
XLogP1.67
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid (CID 82187433) is 2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid is CCOc1cccc2c1OC(C)(C)C(N(C)CC(=O)O)C2O.
What is the InChIKey of 2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid?
The InChIKey is MXQZDTVYUAWOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-5-21-11-8-6-7-10-13(20)15(17(4)9-12(18)19)16(2,3)22-14(10)11/h6-8,13,15,20H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid?
2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid has a molecular weight of 309.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-ethoxy-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid is sourced from PubChem (CID 82187433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).