(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid

C12H12N2O4 — CID 54990947

IUPAC(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)COc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C12H12N2O4/c1-8(12(16)17)14-11(15)7-18-10-4-2-9(6-13)3-5-10/h2-5,8H,7H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyXVHJQIOKNKSKAB-MRVPVSSYSA-N
MW248.24 g/mol
LogP0.53
Rot. Bonds5

About (2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid

(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid (PubChem CID 54990947) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is (2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid
PubChem CID54990947
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)COc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C12H12N2O4/c1-8(12(16)17)14-11(15)7-18-10-4-2-9(6-13)3-5-10/h2-5,8H,7H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyXVHJQIOKNKSKAB-MRVPVSSYSA-N
XLogP0.53
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43091829
(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]propanoic acid
CID 92918438
2-(4-cyanophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 2711808
2-(4-cyanophenoxy)-N-[(2R)-pentan-2-yl]acetamide
CID 7503246
2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid
CID 78910236
(2R)-2-[[2-(4-propoxyphenoxy)acetyl]amino]propanoic acid
CID 119244504
2-[[2-(4-tert-butylphenoxy)acetyl]amino]propanoic acid
CID 16641722
(2S)-2-[[2-(4-carbamoylphenoxy)acetyl]amino]propanoic acid
CID 119943040
2-(4-cyanophenoxy)-N-pent-4-yn-2-ylacetamide
CID 115661987
2-(4-cyanophenoxy)-N-(6-methylheptan-2-yl)acetamide
CID 51172702
2-(4-cyanophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 3593728
N'-[2-(4-cyanophenoxy)acetyl]-2-methylpropanehydrazide
CID 24672619

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid (CID 54990947) is (2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid is C[C@@H](NC(=O)COc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid?
The InChIKey is XVHJQIOKNKSKAB-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-8(12(16)17)14-11(15)7-18-10-4-2-9(6-13)3-5-10/h2-5,8H,7H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid?
(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 54990947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).