(2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid

C13H17NO4 — CID 169438981

IUPAC(2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid
SMILES[2H]c1c([2H])c([C@@H](NC(=O)C(C)(C)C)C(=O)O)c([2H])c([2H])c1O
InChIInChI=1S/C13H17NO4/c1-13(2,3)12(18)14-10(11(16)17)8-4-6-9(15)7-5-8/h4-7,10,15H,1-3H3,(H,14,18)(H,16,17)/t10-/m1/s1/i4D,5D,6D,7D
InChIKeyBSXQHKOBFTYRJX-ZWLNFADASA-N
MW255.31 g/mol
LogP1.68
Rot. Bonds3

About (2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid

(2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid (PubChem CID 169438981) has the molecular formula C13H17NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid
PubChem CID169438981
Molecular FormulaC13H17NO4
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name(2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid
SMILES[2H]c1c([2H])c([C@@H](NC(=O)C(C)(C)C)C(=O)O)c([2H])c([2H])c1O
InChIInChI=1S/C13H17NO4/c1-13(2,3)12(18)14-10(11(16)17)8-4-6-9(15)7-5-8/h4-7,10,15H,1-3H3,(H,14,18)(H,16,17)/t10-/m1/s1/i4D,5D,6D,7D
InChIKeyBSXQHKOBFTYRJX-ZWLNFADASA-N
XLogP1.68
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetate
CID 178035855
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
(2R)-2-[[2-methyl-2-(methylamino)propanoyl]amino]-2-phenylacetic acid
CID 62845633
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 15210216
2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 4252554
(2R)-2-[[2-(ethylamino)-2-methylpropanoyl]amino]-2-phenylacetic acid
CID 62836836
(2R)-2-(3-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 11086585
2-[(2-amino-2-methylpentanoyl)amino]-2-phenylacetic acid
CID 61158432
CID 102091673
CID 102091673
(2R)-2-[(2-amino-2-cyclopropylpropanoyl)amino]-2-phenylacetic acid
CID 61161130
N-[1-(4-fluorophenyl)-2-(hydroxyamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 127042096
2,2-dimethyl-N-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]propanamide
CID 110286834

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid?
The IUPAC name of (2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid (CID 169438981) is (2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid.
What is the SMILES notation for (2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid?
The canonical SMILES for (2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid is [2H]c1c([2H])c([C@@H](NC(=O)C(C)(C)C)C(=O)O)c([2H])c([2H])c1O.
What is the InChIKey of (2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid?
The InChIKey is BSXQHKOBFTYRJX-ZWLNFADASA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,3)12(18)14-10(11(16)17)8-4-6-9(15)7-5-8/h4-7,10,15H,1-3H3,(H,14,18)(H,16,17)/t10-/m1/s1/i4D,5D,6D,7D.
What are the key properties of (2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid?
(2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid has a molecular weight of 255.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,2-dimethylpropanoylamino)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 169438981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).