(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid

C15H19N3O3 — CID 61136264

IUPAC(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-9(2)14(15(20)21)18-13(19)8-7-12-16-10-5-3-4-6-11(10)17-12/h3-6,9,14H,7-8H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyMCOXEKJIGYSPIC-AWEZNQCLSA-N
MW289.33 g/mol
LogP1.72
Rot. Bonds6

About (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid

(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid (PubChem CID 61136264) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid
PubChem CID61136264
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-9(2)14(15(20)21)18-13(19)8-7-12-16-10-5-3-4-6-11(10)17-12/h3-6,9,14H,7-8H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyMCOXEKJIGYSPIC-AWEZNQCLSA-N
XLogP1.72
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid
CID 43353591
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-phenylacetate
CID 95065188
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
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-hydroxypropyl]propanamide
CID 83031876
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 35955679
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate
CID 25350540
3-(1H-benzimidazol-2-yl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]propanamide
CID 46974251
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711282
3-[3-(1H-benzimidazol-2-yl)propanoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172764
4-(1H-benzimidazol-2-yl)-N-(6-methylheptan-2-yl)butanamide
CID 46411057
2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 82337258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid (CID 61136264) is (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is MCOXEKJIGYSPIC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-9(2)14(15(20)21)18-13(19)8-7-12-16-10-5-3-4-6-11(10)17-12/h3-6,9,14H,7-8H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61136264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).