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

C14H17N3O4 — CID 43353591

IUPAC2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C14H17N3O4/c1-8(18)13(14(20)21)17-12(19)7-6-11-15-9-4-2-3-5-10(9)16-11/h2-5,8,13,18H,6-7H2,1H3,(H,15,16)(H,17,19)(H,20,21)
InChIKeyLJXLSKRWYQNJNV-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.45
Rot. Bonds6

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

2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid (PubChem CID 43353591) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid
PubChem CID43353591
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C14H17N3O4/c1-8(18)13(14(20)21)17-12(19)7-6-11-15-9-4-2-3-5-10(9)16-11/h2-5,8,13,18H,6-7H2,1H3,(H,15,16)(H,17,19)(H,20,21)
InChIKeyLJXLSKRWYQNJNV-UHFFFAOYSA-N
XLogP0.45
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 61136264
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-hydroxypropyl]propanamide
CID 83031876
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-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
4-(1H-benzimidazol-2-yl)-N-(6-methylheptan-2-yl)butanamide
CID 46411057
2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 82337258
3-(1H-benzimidazol-2-yl)-N-(3-hydroxy-3-phenylpropyl)propanamide
CID 155949013

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid (CID 43353591) is 2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid?
The InChIKey is LJXLSKRWYQNJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8(18)13(14(20)21)17-12(19)7-6-11-15-9-4-2-3-5-10(9)16-11/h2-5,8,13,18H,6-7H2,1H3,(H,15,16)(H,17,19)(H,20,21).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid?
2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 43353591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).