(2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide

C10H13Br2N3O3 — CID 22807429

IUPAC(2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide
SMILESBr.Br.N[C@@H](Cc1cc2[nH]cnc2cc1O)C(=O)O
InChIInChI=1S/C10H11N3O3.2BrH/c11-6(10(15)16)1-5-2-7-8(3-9(5)14)13-4-12-7;;/h2-4,6,14H,1,11H2,(H,12,13)(H,15,16);2*1H/t6-;;/m0../s1
InChIKeyPUCDSEGIFBIVDM-ILKKLZGPSA-N
MW383.04 g/mol
LogP1.38
Rot. Bonds3

About (2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide

(2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide (PubChem CID 22807429) has the molecular formula C10H13Br2N3O3 and a molecular weight of 383.04 g/mol. Its IUPAC name is (2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide.

Molecular Properties

Compound Name(2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide
PubChem CID22807429
Molecular FormulaC10H13Br2N3O3
Molecular Weight383.04 g/mol
Exact Mass380.93
IUPAC Name(2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide
SMILESBr.Br.N[C@@H](Cc1cc2[nH]cnc2cc1O)C(=O)O
InChIInChI=1S/C10H11N3O3.2BrH/c11-6(10(15)16)1-5-2-7-8(3-9(5)14)13-4-12-7;;/h2-4,6,14H,1,11H2,(H,12,13)(H,15,16);2*1H/t6-;;/m0../s1
InChIKeyPUCDSEGIFBIVDM-ILKKLZGPSA-N
XLogP1.38
TPSA112.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.04
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(hydroxymethyl)-1H-benzimidazol-5-ol
CID 130998540
6-hydroxy-3H-benzimidazole-5-carboxamide
CID 130781668
2-amino-3-(5-(18F)fluoro-2-hydroxyphenyl)propanoic acid
CID 10535946
6-amino-1H-benzimidazol-5-ol
CID 82417589
6-(hydroxymethyl)-1H-benzimidazole-5-carboxylic acid
CID 130864914
3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid
CID 174902670
(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate
CID 66764594
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
(2R)-2-amino-3-(5-chloro-2-fluoro-3-pyridinyl)propanoic acid
CID 130749995
(2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid
CID 162744818
(6-chloro-3H-benzimidazol-5-yl)methanol
CID 130882807
2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid
CID 21295204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide?
The IUPAC name of (2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide (CID 22807429) is (2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide.
What is the SMILES notation for (2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide?
The canonical SMILES for (2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide is Br.Br.N[C@@H](Cc1cc2[nH]cnc2cc1O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide?
The InChIKey is PUCDSEGIFBIVDM-ILKKLZGPSA-N. The full InChI is InChI=1S/C10H11N3O3.2BrH/c11-6(10(15)16)1-5-2-7-8(3-9(5)14)13-4-12-7;;/h2-4,6,14H,1,11H2,(H,12,13)(H,15,16);2*1H/t6-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide?
(2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide has a molecular weight of 383.04 g/mol, XLogP of 1.38, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(6-hydroxy-3H-benzimidazol-5-yl)propanoic acid;dihydrobromide is sourced from PubChem (CID 22807429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).