(2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid

C20H21N3O3 — CID 119366771

IUPAC(2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESCCc1nc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H21N3O3/c1-2-18-21-15-10-6-7-11-17(15)23(18)13-19(24)22-16(20(25)26)12-14-8-4-3-5-9-14/h3-11,16H,2,12-13H2,1H3,(H,22,24)(H,25,26)/t16-/m0/s1
InChIKeyMYVWGYPFYLYNHS-INIZCTEOSA-N
MW351.41 g/mol
LogP2.41
Rot. Bonds7

About (2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 119366771) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid
PubChem CID119366771
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESCCc1nc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H21N3O3/c1-2-18-21-15-10-6-7-11-17(15)23(18)13-19(24)22-16(20(25)26)12-14-8-4-3-5-9-14/h3-11,16H,2,12-13H2,1H3,(H,22,24)(H,25,26)/t16-/m0/s1
InChIKeyMYVWGYPFYLYNHS-INIZCTEOSA-N
XLogP2.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid
CID 119194002
2-(2-benzylbenzimidazol-1-yl)-N-butan-2-ylacetamide
CID 17032336
methyl (2R)-2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 11222698
2-(2-ethylbenzimidazol-1-yl)-N-(2-ethylphenyl)acetamide
CID 4789521
4-(2-ethylbenzimidazol-1-yl)-2-(propan-2-ylamino)butanoic acid
CID 63106183
(2R)-N'-[2-(2-ethylbenzimidazol-1-yl)acetyl]-2-methyl-3-methylsulfanylpropanehydrazide
CID 99805786
2-(2-ethylbenzimidazol-1-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 39673621
2-(2-ethylbenzimidazol-1-yl)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 31357913
2-(2-ethylbenzimidazol-1-yl)-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide
CID 34641233
N-pentan-3-yl-2-(2-propylbenzimidazol-1-yl)acetamide
CID 115569298
2-(2-ethylbenzimidazol-1-yl)-N-(3-methylsulfonylphenyl)acetamide
CID 27335104
N-[3-(benzenesulfonamido)phenyl]-2-(2-ethylbenzimidazol-1-yl)acetamide
CID 55705772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid (CID 119366771) is (2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid is CCc1nc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is MYVWGYPFYLYNHS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-18-21-15-10-6-7-11-17(15)23(18)13-19(24)22-16(20(25)26)12-14-8-4-3-5-9-14/h3-11,16H,2,12-13H2,1H3,(H,22,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 351.41 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119366771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).