3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid

C18H22N2O5 — CID 125151991

IUPAC3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid
SMILESC[C@@H](Oc1ccccc1C#N)C(=O)N(CCC(=O)O)C1CCOCC1
InChIInChI=1S/C18H22N2O5/c1-13(25-16-5-3-2-4-14(16)12-19)18(23)20(9-6-17(21)22)15-7-10-24-11-8-15/h2-5,13,15H,6-11H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyMLFUWPZGZAARKJ-CYBMUJFWSA-N
MW346.38 g/mol
LogP1.81
Rot. Bonds7

About 3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid

3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 125151991) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID125151991
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid
SMILESC[C@@H](Oc1ccccc1C#N)C(=O)N(CCC(=O)O)C1CCOCC1
InChIInChI=1S/C18H22N2O5/c1-13(25-16-5-3-2-4-14(16)12-19)18(23)20(9-6-17(21)22)15-7-10-24-11-8-15/h2-5,13,15H,6-11H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyMLFUWPZGZAARKJ-CYBMUJFWSA-N
XLogP1.81
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-cyanophenoxy)propanoyl-(oxan-4-yl)amino]acetic acid
CID 119211409
2-(2-cyanophenoxy)-N-cyclopropyl-N-(2-hydroxyethyl)propanamide
CID 43576582
(2R)-2-(2-cyanophenoxy)-N-cyclohexyl-N-prop-2-ynylpropanamide
CID 52509625
3-[[(2R)-2-(4-chloro-3-methylphenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid
CID 125150239
3-[[2-(2-cyanophenoxy)acetyl]-cyclopropylamino]propanoic acid
CID 60844199
N-(2-morpholin-4-ylethyl)-N-(oxan-4-yl)-2-phenoxypropanamide
CID 90607349
2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid
CID 120540489
methyl 2-[2-(2-cyanophenoxy)propanoyl-methylamino]acetate
CID 43423964
3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212252
methyl 2-[2-(2-cyanophenoxy)propanoyl-propan-2-ylamino]acetate
CID 78884771
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
4-[2-(2-cyanophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119230368

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid (CID 125151991) is 3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid is C[C@@H](Oc1ccccc1C#N)C(=O)N(CCC(=O)O)C1CCOCC1.
What is the InChIKey of 3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is MLFUWPZGZAARKJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-13(25-16-5-3-2-4-14(16)12-19)18(23)20(9-6-17(21)22)15-7-10-24-11-8-15/h2-5,13,15H,6-11H2,1H3,(H,21,22)/t13-/m1/s1.
What are the key properties of 3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid?
3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 346.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 125151991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).