2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid

C15H23NO3 — CID 103265831

IUPAC2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(C)C(C)CO)cc1
InChIInChI=1S/C15H23NO3/c1-10(9-17)12(3)16-8-13-4-6-14(7-5-13)11(2)15(18)19/h4-7,10-12,16-17H,8-9H2,1-3H3,(H,18,19)
InChIKeyVMPNBROEDYFASB-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.98
Rot. Bonds7

About 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid

2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid (PubChem CID 103265831) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid
PubChem CID103265831
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(C)C(C)CO)cc1
InChIInChI=1S/C15H23NO3/c1-10(9-17)12(3)16-8-13-4-6-14(7-5-13)11(2)15(18)19/h4-7,10-12,16-17H,8-9H2,1-3H3,(H,18,19)
InChIKeyVMPNBROEDYFASB-UHFFFAOYSA-N
XLogP1.98
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid
CID 103265798
2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid
CID 106350938
2-[4-[(6-methylheptan-2-ylamino)methyl]phenyl]propanoic acid
CID 103247237
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
2-[4-[(4-methylanilino)methyl]phenyl]propanoic acid
CID 103234862
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
CID 141071561

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid (CID 103265831) is 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNC(C)C(C)CO)cc1.
What is the InChIKey of 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid?
The InChIKey is VMPNBROEDYFASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(9-17)12(3)16-8-13-4-6-14(7-5-13)11(2)15(18)19/h4-7,10-12,16-17H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid?
2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid has a molecular weight of 265.35 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 103265831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).