(2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid

C13H17NO4 — CID 71587634

IUPAC(2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid
SMILESCC(C)(C)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
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
InChIKeyBSXQHKOBFTYRJX-SNVBAGLBSA-N
MW251.28 g/mol
LogP1.68
Rot. Bonds3

About (2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid

(2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid (PubChem CID 71587634) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid
PubChem CID71587634
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid
SMILESCC(C)(C)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
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
InChIKeyBSXQHKOBFTYRJX-SNVBAGLBSA-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 ≤ 500251.28
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid?
The IUPAC name of (2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid (CID 71587634) is (2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid.
What is the SMILES notation for (2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid?
The canonical SMILES for (2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid is CC(C)(C)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1.
What is the InChIKey of (2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid?
The InChIKey is BSXQHKOBFTYRJX-SNVBAGLBSA-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.
What are the key properties of (2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid?
(2R)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetic acid has a molecular weight of 251.28 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-(4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 71587634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).