2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid

C14H20N2O4 — CID 76950010

IUPAC2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)C(N)Cc1ccc(O)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-14(2,13(19)20)16(3)12(18)11(15)8-9-4-6-10(17)7-5-9/h4-7,11,17H,8,15H2,1-3H3,(H,19,20)
InChIKeyCJNMEERKPOEGQU-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.58
Rot. Bonds5

About 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid

2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 76950010) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid
PubChem CID76950010
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)C(N)Cc1ccc(O)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-14(2,13(19)20)16(3)12(18)11(15)8-9-4-6-10(17)7-5-9/h4-7,11,17H,8,15H2,1-3H3,(H,19,20)
InChIKeyCJNMEERKPOEGQU-UHFFFAOYSA-N
XLogP0.58
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid
CID 103870861
(2R)-2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104905545
(2S)-2-amino-N-(2-hydroxy-2-methylpropyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 79379558
(2R)-2-amino-N-(2-hydroxy-2-methylpropyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104905331
2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid
CID 104905324
(2S)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-propylpropanamide
CID 61154503
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-hydroxypropyl)-N-methylpropanamide
CID 55060692
2-amino-N-(2-amino-2-oxoethyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 76893046
2-amino-1-(4-hydroxyphenyl)-4,4-dimethylpentan-3-one
CID 70878581
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 76893468
(2R)-2-amino-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104905584
(2S)-2-amino-N-cyclopropyl-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 61155702

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid (CID 76950010) is 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid is CN(C(=O)C(N)Cc1ccc(O)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is CJNMEERKPOEGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,13(19)20)16(3)12(18)11(15)8-9-4-6-10(17)7-5-9/h4-7,11,17H,8,15H2,1-3H3,(H,19,20).
What are the key properties of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid?
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 76950010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).