(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid

C11H15NO3 — CID 57173897

IUPAC(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc(O)c(C)c1)C(=O)O
InChIInChI=1S/C11H15NO3/c1-7-5-8(3-4-10(7)13)6-9(12-2)11(14)15/h3-5,9,12-13H,6H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyDLOBFYSPBVNVND-VIFPVBQESA-N
MW209.24 g/mol
LogP0.92
Rot. Bonds4

About (2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid

(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid (PubChem CID 57173897) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
PubChem CID57173897
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc(O)c(C)c1)C(=O)O
InChIInChI=1S/C11H15NO3/c1-7-5-8(3-4-10(7)13)6-9(12-2)11(14)15/h3-5,9,12-13H,6H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyDLOBFYSPBVNVND-VIFPVBQESA-N
XLogP0.92
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
CID 59075719
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
4-(4-hydroxy-3-methylphenyl)-3-methylbutan-2-one
CID 58867976
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
2-(methylamino)-3-(3-phenylphenyl)propanoic acid
CID 59021845
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]-2-(methylamino)propanoic acid
CID 138567846
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid (CID 57173897) is (2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid is CN[C@@H](Cc1ccc(O)c(C)c1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid?
The InChIKey is DLOBFYSPBVNVND-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15NO3/c1-7-5-8(3-4-10(7)13)6-9(12-2)11(14)15/h3-5,9,12-13H,6H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid?
(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid has a molecular weight of 209.24 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 57173897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).