(2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid

C12H14N2O5 — CID 3009995

IUPAC(2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
SMILESCCOc1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2c1
InChIInChI=1S/C12H14N2O5/c1-2-19-6-3-4-7-8(5-6)14-11(13-7)9(15)10(16)12(17)18/h3-5,9-10,15-16H,2H2,1H3,(H,13,14)(H,17,18)/t9-,10-/m1/s1
InChIKeyPJLMSCIYSKBCRR-NXEZZACHSA-N
MW266.25 g/mol
LogP0.44
Rot. Bonds5

About (2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid

(2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid (PubChem CID 3009995) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
PubChem CID3009995
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
SMILESCCOc1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2c1
InChIInChI=1S/C12H14N2O5/c1-2-19-6-3-4-7-8(5-6)14-11(13-7)9(15)10(16)12(17)18/h3-5,9-10,15-16H,2H2,1H3,(H,13,14)(H,17,18)/t9-,10-/m1/s1
InChIKeyPJLMSCIYSKBCRR-NXEZZACHSA-N
XLogP0.44
TPSA115.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole
CID 82331877
(2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 7425689
2-(6-ethoxy-1H-benzimidazol-2-yl)acetic acid
CID 82331853
3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 2828965
(2R,3S)-3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 785137
1-(6-ethoxy-1H-benzimidazol-2-yl)pentan-1-amine
CID 82331868
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid
CID 6931602
2-[1-(6-ethoxy-1H-benzimidazol-2-yl)ethyl-ethylamino]ethanol
CID 82336047
2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid
CID 82337205
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid?
The IUPAC name of (2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid (CID 3009995) is (2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for (2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for (2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid is CCOc1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2c1.
What is the InChIKey of (2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid?
The InChIKey is PJLMSCIYSKBCRR-NXEZZACHSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-2-19-6-3-4-7-8(5-6)14-11(13-7)9(15)10(16)12(17)18/h3-5,9-10,15-16H,2H2,1H3,(H,13,14)(H,17,18)/t9-,10-/m1/s1.
What are the key properties of (2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid?
(2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 3009995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).