(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid

C12H13NO4 — CID 104875948

IUPAC(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid
SMILESC[C@H](OCCOc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C12H13NO4/c1-9(12(14)15)16-6-7-17-11-4-2-10(8-13)3-5-11/h2-5,9H,6-7H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyZUMJQCNYIBUGRJ-VIFPVBQESA-N
MW235.24 g/mol
LogP1.43
Rot. Bonds6

About (2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid

(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid (PubChem CID 104875948) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid
PubChem CID104875948
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid
SMILESC[C@H](OCCOc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C12H13NO4/c1-9(12(14)15)16-6-7-17-11-4-2-10(8-13)3-5-11/h2-5,9H,6-7H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyZUMJQCNYIBUGRJ-VIFPVBQESA-N
XLogP1.43
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid
CID 18326855
2-(4-chlorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7977951
2-(4-fluorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7977972
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid
CID 54990947
3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid
CID 60838663
3-[4-[2-(4-cyanophenyl)ethynyl]phenoxy]propyl 2-methylbutanoate
CID 22976450
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid (CID 104875948) is (2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid is C[C@H](OCCOc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid?
The InChIKey is ZUMJQCNYIBUGRJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO4/c1-9(12(14)15)16-6-7-17-11-4-2-10(8-13)3-5-11/h2-5,9H,6-7H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid?
(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid is sourced from PubChem (CID 104875948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).