(3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid

C21H20ClN3O3 — CID 97233557

IUPAC(3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)Cn1c(C2CC2)nc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C21H20ClN3O3/c22-15-6-2-1-5-14(15)17(11-20(27)28)23-19(26)12-25-18-8-4-3-7-16(18)24-21(25)13-9-10-13/h1-8,13,17H,9-12H2,(H,23,26)(H,27,28)/t17-/m1/s1
InChIKeyFAGFWROJISMTJD-QGZVFWFLSA-N
MW397.86 g/mol
LogP3.90
Rot. Bonds7

About (3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid

(3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid (PubChem CID 97233557) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is (3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid
PubChem CID97233557
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name(3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)Cn1c(C2CC2)nc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C21H20ClN3O3/c22-15-6-2-1-5-14(15)17(11-20(27)28)23-19(26)12-25-18-8-4-3-7-16(18)24-21(25)13-9-10-13/h1-8,13,17H,9-12H2,(H,23,26)(H,27,28)/t17-/m1/s1
InChIKeyFAGFWROJISMTJD-QGZVFWFLSA-N
XLogP3.90
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)acetamide
CID 17028771
N-(3-chloro-2-propan-2-yloxyphenyl)-2-(2-cyclopropylbenzimidazol-1-yl)acetamide
CID 86970901
(2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid
CID 97095427
2-(2-cyclopropylbenzimidazol-1-yl)-N-propylacetamide
CID 17028756
3-(2-cyclopropylbenzimidazol-1-yl)propanoic acid
CID 28752852
2-(2-cyclopropylbenzimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 95211780
2-(2-cyclopropylbenzimidazol-1-yl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
CID 111445865
2-(2-cyclopropylbenzimidazol-1-yl)-N-(2-ethylphenyl)acetamide
CID 17028774
2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17028781
2-(2-cyclohexylbenzimidazol-1-yl)-1-piperidin-1-ylethanone
CID 16996660
1-(azepan-1-yl)-2-(2-cyclohexylbenzimidazol-1-yl)ethanone
CID 16996658
2-(2-cyclopropylbenzimidazol-1-yl)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 56822779

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of (3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid (CID 97233557) is (3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid is O=C(O)C[C@@H](NC(=O)Cn1c(C2CC2)nc2ccccc21)c1ccccc1Cl.
What is the InChIKey of (3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid?
The InChIKey is FAGFWROJISMTJD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-15-6-2-1-5-14(15)17(11-20(27)28)23-19(26)12-25-18-8-4-3-7-16(18)24-21(25)13-9-10-13/h1-8,13,17H,9-12H2,(H,23,26)(H,27,28)/t17-/m1/s1.
What are the key properties of (3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid?
(3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid has a molecular weight of 397.86 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 97233557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).