2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid

C13H14N2O5 — CID 43091829

IUPAC2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)COc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H14N2O5/c1-8(16)12(13(18)19)15-11(17)7-20-10-4-2-9(6-14)3-5-10/h2-5,8,12,16H,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyYPXSRPFMCLOUEE-UHFFFAOYSA-N
MW278.26 g/mol
LogP-0.11
Rot. Bonds6

About 2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid

2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 43091829) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
PubChem CID43091829
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)COc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C13H14N2O5/c1-8(16)12(13(18)19)15-11(17)7-20-10-4-2-9(6-14)3-5-10/h2-5,8,12,16H,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyYPXSRPFMCLOUEE-UHFFFAOYSA-N
XLogP-0.11
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid
CID 54990947
2-(4-cyanophenoxy)-N-pent-4-yn-2-ylacetamide
CID 115661987
2-(4-cyanophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 2711808
(2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104965105
2-(4-cyanophenoxy)-N-[(2R)-pentan-2-yl]acetamide
CID 7503246
2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid
CID 78910236
2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43238738
2-(4-cyanophenoxy)-N-(6-methylheptan-2-yl)acetamide
CID 51172702
2-(4-cyanophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 3593728
(2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964843
N'-[2-(4-cyanophenoxy)acetyl]-2-methylpropanehydrazide
CID 24672619
(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692951

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid (CID 43091829) is 2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)COc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is YPXSRPFMCLOUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-8(16)12(13(18)19)15-11(17)7-20-10-4-2-9(6-14)3-5-10/h2-5,8,12,16H,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid?
2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 278.26 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 43091829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).