methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate

C17H16N2O3 — CID 131724973

IUPACmethyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(Oc2ccccc2C#N)cc1
InChIInChI=1S/C17H16N2O3/c1-21-17(20)15(19)10-12-6-8-14(9-7-12)22-16-5-3-2-4-13(16)11-18/h2-9,15H,10,19H2,1H3/t15-/m0/s1
InChIKeyDHSGBXUQLLNFFE-HNNXBMFYSA-N
MW296.33 g/mol
LogP2.39
Rot. Bonds5

About methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate

methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate (PubChem CID 131724973) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate
PubChem CID131724973
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namemethyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(Oc2ccccc2C#N)cc1
InChIInChI=1S/C17H16N2O3/c1-21-17(20)15(19)10-12-6-8-14(9-7-12)22-16-5-3-2-4-13(16)11-18/h2-9,15H,10,19H2,1H3/t15-/m0/s1
InChIKeyDHSGBXUQLLNFFE-HNNXBMFYSA-N
XLogP2.39
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
2-[4-(methylaminomethyl)phenoxy]benzonitrile;hydrochloride
CID 46736942
4-(2-cyanophenoxy)benzamide
CID 28825078
methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate
CID 171238526
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
methyl 2-amino-3-(4-pyridin-3-yloxyphenyl)propanoate
CID 24730209
methyl (2R)-2-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 131251632
methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66718448
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate (CID 131724973) is methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(Oc2ccccc2C#N)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate?
The InChIKey is DHSGBXUQLLNFFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-21-17(20)15(19)10-12-6-8-14(9-7-12)22-16-5-3-2-4-13(16)11-18/h2-9,15H,10,19H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate has a molecular weight of 296.33 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(2-cyanophenoxy)phenyl]propanoate is sourced from PubChem (CID 131724973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).