2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid

C20H20N2O4 — CID 120540489

IUPAC2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid
SMILESCC(Oc1ccccc1C#N)C(=O)N(CCc1ccccc1)CC(=O)O
InChIInChI=1S/C20H20N2O4/c1-15(26-18-10-6-5-9-17(18)13-21)20(25)22(14-19(23)24)12-11-16-7-3-2-4-8-16/h2-10,15H,11-12,14H2,1H3,(H,23,24)
InChIKeyVBWJJHPTBCMLLF-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.48
Rot. Bonds8

About 2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid

2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid (PubChem CID 120540489) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid
PubChem CID120540489
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid
SMILESCC(Oc1ccccc1C#N)C(=O)N(CCc1ccccc1)CC(=O)O
InChIInChI=1S/C20H20N2O4/c1-15(26-18-10-6-5-9-17(18)13-21)20(25)22(14-19(23)24)12-11-16-7-3-2-4-8-16/h2-10,15H,11-12,14H2,1H3,(H,23,24)
InChIKeyVBWJJHPTBCMLLF-UHFFFAOYSA-N
XLogP2.48
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-3-oxopropyl)-2-(2-methylphenoxy)-N-(2-phenylethyl)propanamide
CID 54790094
2-(2-cyanophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)propanamide
CID 107483315
2-[2-(2-cyanophenoxy)propanoyl-(oxan-4-yl)amino]acetic acid
CID 119211409
(2S)-N-(2-cyanoethyl)-2-(2-cyanophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 95042307
methyl 2-[2-(2-cyanophenoxy)propanoyl-methylamino]acetate
CID 43423964
2-[2-methylbutanoyl(2-phenylethyl)amino]acetic acid
CID 119347264
methyl 2-[2-(2-cyanophenoxy)propanoyl-propan-2-ylamino]acetate
CID 78884771
2-[2-(2-bromophenoxy)propanoyl-propylamino]acetic acid
CID 119205657
2-(2-cyanophenoxy)-N-cyclopropyl-N-(2-hydroxyethyl)propanamide
CID 43576582
2-(2-cyanophenoxy)-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 46546464
3-[[(2R)-2-(2-cyanophenoxy)propanoyl]-(oxan-4-yl)amino]propanoic acid
CID 125151991
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid (CID 120540489) is 2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid is CC(Oc1ccccc1C#N)C(=O)N(CCc1ccccc1)CC(=O)O.
What is the InChIKey of 2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid?
The InChIKey is VBWJJHPTBCMLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-15(26-18-10-6-5-9-17(18)13-21)20(25)22(14-19(23)24)12-11-16-7-3-2-4-8-16/h2-10,15H,11-12,14H2,1H3,(H,23,24).
What are the key properties of 2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid?
2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid has a molecular weight of 352.39 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyanophenoxy)propanoyl-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 120540489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).