2-({9-[(1-CARBOXY-2-PHENYLETHYL)CARBAMOYL]-1LAMBDA52LAMBDA53LAMBDA54LAMBDA55LAMBDA57LAMBDA58LAMBDA510LAMBDA511LAMBDA512LAMBDA5-DECABORANONADECACYCLO[5.4.1.0{13}.0{14}.0{26}.0{27}.0{212}.0{35}.0{36}.0{ 49}.0{411}.0{58}.0{59}.0{68}.0{710}.0{810}.0{911}.0{1012}.0{1112}]DODECAN-6-YL}FORMAMIDO)-3-PHENYLPROPANOIC ACID
Chemical Structure Depiction of
2-({9-[(1-CARBOXY-2-PHENYLETHYL)CARBAMOYL]-1LAMBDA52LAMBDA53LAMBDA54LAMBDA55LAMBDA57LAMBDA58LAMBDA510LAMBDA511LAMBDA512LAMBDA5-DECABORANONADECACYCLO[5.4.1.0{13}.0{14}.0{26}.0{27}.0{212}.0{35}.0{36}.0{ 49}.0{411}.0{58}.0{59}.0{68}.0{710}.0{810}.0{911}.0{1012}.0{1112}]DODECAN-6-YL}FORMAMIDO)-3-PHENYLPROPANOIC ACID
2-({9-[(1-CARBOXY-2-PHENYLETHYL)CARBAMOYL]-1LAMBDA52LAMBDA53LAMBDA54LAMBDA55LAMBDA57LAMBDA58LAMBDA510LAMBDA511LAMBDA512LAMBDA5-DECABORANONADECACYCLO[5.4.1.0{13}.0{14}.0{26}.0{27}.0{212}.0{35}.0{36}.0{ 49}.0{411}.0{58}.0{59}.0{68}.0{710}.0{810}.0{911}.0{1012}.0{1112}]DODECAN-6-YL}FORMAMIDO)-3-PHENYLPROPANOIC ACID
Compound characteristics
| Compound ID: | 8008-0853 |
| Compound Name: | 2-({9-[(1-CARBOXY-2-PHENYLETHYL)CARBAMOYL]-1LAMBDA52LAMBDA53LAMBDA54LAMBDA55LAMBDA57LAMBDA58LAMBDA510LAMBDA511LAMBDA512LAMBDA5-DECABORANONADECACYCLO[5.4.1.0{13}.0{14}.0{26}.0{27}.0{212}.0{35}.0{36}.0{ 49}.0{411}.0{58}.0{59}.0{68}.0{710}.0{810}.0{911}.0{1012}.0{1112}]DODECAN-6-YL}FORMAMIDO)-3-PHENYLPROPANOIC ACID |
| Molecular Weight: | 516.52 |
| Molecular Formula: | C22 H20 B10 N2 O6 |
| Smiles: | [B]1234[B]567[B]189[B]31%10[B]43%11[B]254[B]725[B]687[B]268[B]13([C++]679%10C(NC(Cc1ccccc1)C(O)=O)=O)[C++]458%11C(NC(Cc1ccccc1)C(O)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 0.3157 |
| logD: | -2.928 |
| logSw: | -1.542 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 110.2 |
| InChI Key: | FUFVLLVWUKVFTB-UHFFFAOYSA-N |