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

C14H20N2O4 — CID 103870739

IUPAC(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid
SMILESCNCC(C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-9(8-15-2)13(18)16-12(14(19)20)7-10-3-5-11(17)6-4-10/h3-6,9,12,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t9?,12-/m1/s1
InChIKeyDBQCMMYXRZXQCL-FFFFSGIJSA-N
MW280.32 g/mol
LogP0.36
Rot. Bonds7

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

(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid (PubChem CID 103870739) 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-3-(methylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid
PubChem CID103870739
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid
SMILESCNCC(C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-9(8-15-2)13(18)16-12(14(19)20)7-10-3-5-11(17)6-4-10/h3-6,9,12,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t9?,12-/m1/s1
InChIKeyDBQCMMYXRZXQCL-FFFFSGIJSA-N
XLogP0.36
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 55104944
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 65227624
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 61173060
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 103929543

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid (CID 103870739) is (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid is CNCC(C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid?
The InChIKey is DBQCMMYXRZXQCL-FFFFSGIJSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9(8-15-2)13(18)16-12(14(19)20)7-10-3-5-11(17)6-4-10/h3-6,9,12,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t9?,12-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid?
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.36, 7 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-3-(methylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 103870739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).