3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid

C14H20N2O4 — CID 104905430

IUPAC3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-14(2,13(19)20)8-16-12(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,11,17H,7-8,15H2,1-2H3,(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeyVDLLKHLDPKIEMR-LLVKDONJSA-N
MW280.32 g/mol
LogP0.49
Rot. Bonds6

About 3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid

3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 104905430) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID104905430
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-14(2,13(19)20)8-16-12(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,11,17H,7-8,15H2,1-2H3,(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeyVDLLKHLDPKIEMR-LLVKDONJSA-N
XLogP0.49
TPSA112.65 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 ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 77110984
(2R)-2-amino-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-hydroxyphenyl)propanamide
CID 104904566
2-amino-N-(2-hydroxy-2-methylpentyl)-3-(4-hydroxyphenyl)propanamide
CID 106292177
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylpropanamide;hydrochloride
CID 119296279
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 61156108
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904759
2-amino-3-(4-hydroxyphenyl)-N-(4,4,4-trifluorobutyl)propanamide
CID 114350635
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-N-(2,3-dimethylbutyl)-3-(4-hydroxyphenyl)propanamide
CID 104905233

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid (CID 104905430) is 3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is VDLLKHLDPKIEMR-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,13(19)20)8-16-12(18)11(15)7-9-3-5-10(17)6-4-9/h3-6,11,17H,7-8,15H2,1-2H3,(H,16,18)(H,19,20)/t11-/m1/s1.
What are the key properties of 3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid?
3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 104905430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).