methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate

C19H19N3O3 — CID 95065188

IUPACmethyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)CCc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C19H19N3O3/c1-25-19(24)18(13-7-3-2-4-8-13)22-17(23)12-11-16-20-14-9-5-6-10-15(14)21-16/h2-10,18H,11-12H2,1H3,(H,20,21)(H,22,23)/t18-/m0/s1
InChIKeyXLHBKGYJZVYORN-SFHVURJKSA-N
MW337.38 g/mol
LogP2.53
Rot. Bonds6

About methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate

methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate (PubChem CID 95065188) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate
PubChem CID95065188
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Namemethyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)CCc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C19H19N3O3/c1-25-19(24)18(13-7-3-2-4-8-13)22-17(23)12-11-16-20-14-9-5-6-10-15(14)21-16/h2-10,18H,11-12H2,1H3,(H,20,21)(H,22,23)/t18-/m0/s1
InChIKeyXLHBKGYJZVYORN-SFHVURJKSA-N
XLogP2.53
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate
CID 25350540
(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 61136264
2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid
CID 43353591
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 35955679
3-(1H-benzimidazol-2-yl)-N-(1-pyridin-2-ylethyl)propanamide
CID 43045567
3-(1H-benzimidazol-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725840
[(2R)-4-(1H-benzimidazol-2-yl)-1-methoxy-1-oxobutan-2-yl]azanium
CID 6923317
3-(1H-benzimidazol-2-yl)-N-(3-hydroxy-3-phenylpropyl)propanamide
CID 155949013
ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
CID 43042112
methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride
CID 119280894
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-hydroxypropyl]propanamide
CID 83031876
methyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-thiophen-2-ylpropanoate
CID 42937953

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate (CID 95065188) is methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)CCc1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate?
The InChIKey is XLHBKGYJZVYORN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-25-19(24)18(13-7-3-2-4-8-13)22-17(23)12-11-16-20-14-9-5-6-10-15(14)21-16/h2-10,18H,11-12H2,1H3,(H,20,21)(H,22,23)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate?
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate has a molecular weight of 337.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate is sourced from PubChem (CID 95065188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).