2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid

C14H21NO4 — CID 103256025

IUPAC2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCC(C)(O)CO)cc1
InChIInChI=1S/C14H21NO4/c1-10(13(17)18)12-5-3-11(4-6-12)7-15-8-14(2,19)9-16/h3-6,10,15-16,19H,7-9H2,1-2H3,(H,17,18)
InChIKeyUMEOUNBUCCZODC-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.71
Rot. Bonds7

About 2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid

2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid (PubChem CID 103256025) has the molecular formula C14H21NO4 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid
PubChem CID103256025
Molecular FormulaC14H21NO4
Molecular Weight267.33 g/mol
Exact Mass267.15
IUPAC Name2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCC(C)(O)CO)cc1
InChIInChI=1S/C14H21NO4/c1-10(13(17)18)12-5-3-11(4-6-12)7-15-8-14(2,19)9-16/h3-6,10,15-16,19H,7-9H2,1-2H3,(H,17,18)
InChIKeyUMEOUNBUCCZODC-UHFFFAOYSA-N
XLogP0.71
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid
CID 106294598
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]benzoic acid
CID 66170449
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
CID 103250367
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
2-methyl-3-[(4-methylsulfanylphenyl)methylamino]propane-1,2-diol
CID 66171306
2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid
CID 103235711
2,4-dimethyl-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-ol
CID 66178707
2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid
CID 114093868

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid (CID 103256025) is 2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNCC(C)(O)CO)cc1.
What is the InChIKey of 2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is UMEOUNBUCCZODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10(13(17)18)12-5-3-11(4-6-12)7-15-8-14(2,19)9-16/h3-6,10,15-16,19H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid?
2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 267.33 g/mol, XLogP of 0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 103256025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).