(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid

C14H20N2O4 — CID 104905669

IUPAC(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid
SMILESCNC(C)(C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-14(2,15-3)13(20)16-11(12(18)19)8-9-4-6-10(17)7-5-9/h4-7,11,15,17H,8H2,1-3H3,(H,16,20)(H,18,19)/t11-/m1/s1
InChIKeyJGEMNSCATMBLCW-LLVKDONJSA-N
MW280.32 g/mol
LogP0.50
Rot. Bonds6

About (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid

(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid (PubChem CID 104905669) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid
PubChem CID104905669
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid
SMILESCNC(C)(C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-14(2,15-3)13(20)16-11(12(18)19)8-9-4-6-10(17)7-5-9/h4-7,11,15,17H,8H2,1-3H3,(H,16,20)(H,18,19)/t11-/m1/s1
InChIKeyJGEMNSCATMBLCW-LLVKDONJSA-N
XLogP0.50
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
(2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 103929543
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid
CID 103870739
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
2-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 62836653
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
(2R)-3-hydroxy-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid
CID 80750284
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid (CID 104905669) is (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid is CNC(C)(C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid?
The InChIKey is JGEMNSCATMBLCW-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,15-3)13(20)16-11(12(18)19)8-9-4-6-10(17)7-5-9/h4-7,11,15,17H,8H2,1-3H3,(H,16,20)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid?
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.50, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 104905669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).