2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid

C13H19NO4 — CID 65064243

IUPAC2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)Cc1ccc(O)cc1O
InChIInChI=1S/C13H19NO4/c1-9(2)6-14(8-13(17)18)7-10-3-4-11(15)5-12(10)16/h3-5,9,15-16H,6-8H2,1-2H3,(H,17,18)
InChIKeyUVBBXBXAMHMUIE-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.64
Rot. Bonds6

About 2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid

2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid (PubChem CID 65064243) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
PubChem CID65064243
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)Cc1ccc(O)cc1O
InChIInChI=1S/C13H19NO4/c1-9(2)6-14(8-13(17)18)7-10-3-4-11(15)5-12(10)16/h3-5,9,15-16H,6-8H2,1-2H3,(H,17,18)
InChIKeyUVBBXBXAMHMUIE-UHFFFAOYSA-N
XLogP1.64
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 114055345
3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65067189
2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151
2-[(2-carbamoylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 63064878
2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 63065906
2-[2-methylpropyl(quinolin-4-ylmethyl)amino]acetic acid
CID 65063950
2-[(2-cyclopropylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 79982333
2-[(2,4-dihydroxyphenyl)methyl-methylamino]butanoic acid
CID 65067634
2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid
CID 65057701
2-[(4,5-dibromofuran-2-yl)methyl-(2-methylpropyl)amino]acetic acid
CID 65063813
2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 91832688
2-[2-methylpropyl-[(2-methylpyrimidin-4-yl)methyl]amino]acetic acid
CID 115529611

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid (CID 65064243) is 2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)Cc1ccc(O)cc1O.
What is the InChIKey of 2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is UVBBXBXAMHMUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(2)6-14(8-13(17)18)7-10-3-4-11(15)5-12(10)16/h3-5,9,15-16H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid?
2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 65064243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).