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

C14H19NO4 — CID 82187158

IUPAC2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C1C(O)c2ccccc2OC1(C)C
InChIInChI=1S/C14H19NO4/c1-14(2)13(15(3)8-11(16)17)12(18)9-6-4-5-7-10(9)19-14/h4-7,12-13,18H,8H2,1-3H3,(H,16,17)
InChIKeyQUKCSQBCENTCCC-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.28
Rot. Bonds3

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

2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid (PubChem CID 82187158) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid
PubChem CID82187158
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C1C(O)c2ccccc2OC1(C)C
InChIInChI=1S/C14H19NO4/c1-14(2)13(15(3)8-11(16)17)12(18)9-6-4-5-7-10(9)19-14/h4-7,12-13,18H,8H2,1-3H3,(H,16,17)
InChIKeyQUKCSQBCENTCCC-UHFFFAOYSA-N
XLogP1.28
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid (CID 82187158) is 2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid is CN(CC(=O)O)C1C(O)c2ccccc2OC1(C)C.
What is the InChIKey of 2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid?
The InChIKey is QUKCSQBCENTCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2)13(15(3)8-11(16)17)12(18)9-6-4-5-7-10(9)19-14/h4-7,12-13,18H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid?
2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid is sourced from PubChem (CID 82187158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).