(2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid

C17H21N3O3 — CID 97095427

IUPAC(2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid
SMILESCC[C@](C)(NC(=O)Cn1c(C2CC2)nc2ccccc21)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-3-17(2,16(22)23)19-14(21)10-20-13-7-5-4-6-12(13)18-15(20)11-8-9-11/h4-7,11H,3,8-10H2,1-2H3,(H,19,21)(H,22,23)/t17-/m0/s1
InChIKeyWGTWAMLSMQSVHB-KRWDZBQOSA-N
MW315.37 g/mol
LogP2.28
Rot. Bonds6

About (2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid

(2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid (PubChem CID 97095427) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid
PubChem CID97095427
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid
SMILESCC[C@](C)(NC(=O)Cn1c(C2CC2)nc2ccccc21)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-3-17(2,16(22)23)19-14(21)10-20-13-7-5-4-6-12(13)18-15(20)11-8-9-11/h4-7,11H,3,8-10H2,1-2H3,(H,19,21)(H,22,23)/t17-/m0/s1
InChIKeyWGTWAMLSMQSVHB-KRWDZBQOSA-N
XLogP2.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyclopropylbenzimidazol-1-yl)-N-propylacetamide
CID 17028756
2-(2-cyclopropylbenzimidazol-1-yl)-N-(2-ethylphenyl)acetamide
CID 17028774
N-(2-butan-2-ylpyrazol-3-yl)-2-(2-cyclopropylbenzimidazol-1-yl)acetamide
CID 46990812
N-(2-chlorophenyl)-2-(2-cyclopropylbenzimidazol-1-yl)acetamide
CID 17028771
2-(2-cyclohexylbenzimidazol-1-yl)-N-(2-ethylphenyl)acetamide
CID 17028725
(3R)-3-(2-chlorophenyl)-3-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]propanoic acid
CID 97233557
2-(2-cyclopropylbenzimidazol-1-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 95211780
3-(2-cyclopropylbenzimidazol-1-yl)propanoic acid
CID 28752852
2-(2-cyclopropylbenzimidazol-1-yl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
CID 111445865
2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17028781
1-(azepan-1-yl)-2-(2-cyclohexylbenzimidazol-1-yl)ethanone
CID 16996658
2-(2-cyclohexylbenzimidazol-1-yl)-1-piperidin-1-ylethanone
CID 16996660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid (CID 97095427) is (2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid is CC[C@](C)(NC(=O)Cn1c(C2CC2)nc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid?
The InChIKey is WGTWAMLSMQSVHB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-17(2,16(22)23)19-14(21)10-20-13-7-5-4-6-12(13)18-15(20)11-8-9-11/h4-7,11H,3,8-10H2,1-2H3,(H,19,21)(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid?
(2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 97095427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).