(2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid

C14H12N2O4 — CID 7425689

IUPAC(2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
SMILESO=C(O)[C@@H](O)[C@H](O)c1nc2cc3ccccc3cc2[nH]1
InChIInChI=1S/C14H12N2O4/c17-11(12(18)14(19)20)13-15-9-5-7-3-1-2-4-8(7)6-10(9)16-13/h1-6,11-12,17-18H,(H,15,16)(H,19,20)/t11-,12-/m0/s1
InChIKeyQVMPBDPOWLEQFW-RYUDHWBXSA-N
MW272.26 g/mol
LogP1.20
Rot. Bonds3

About (2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid

(2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid (PubChem CID 7425689) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is (2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
PubChem CID7425689
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name(2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
SMILESO=C(O)[C@@H](O)[C@H](O)c1nc2cc3ccccc3cc2[nH]1
InChIInChI=1S/C14H12N2O4/c17-11(12(18)14(19)20)13-15-9-5-7-3-1-2-4-8(7)6-10(9)16-13/h1-6,11-12,17-18H,(H,15,16)(H,19,20)/t11-,12-/m0/s1
InChIKeyQVMPBDPOWLEQFW-RYUDHWBXSA-N
XLogP1.20
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 2828965
(2R,3S)-3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 785137
(2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 3009995
(3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid
CID 118153860
3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanamide
CID 132781902
2-phenyl-1H-benzo[f]benzimidazole
CID 13074514
1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol
CID 2772761
[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]-phenylmethanone
CID 66263156
2-[(1R)-1-hydroxyethyl]-3H-benzimidazole-5-carboxylic acid
CID 832002
1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 653921
(1R,2S)-1,2-bis(6-amino-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 765476
(1R,2R)-1,2-bis(6-methyl-1H-benzimidazol-2-yl)ethane-1,2-diol
CID 1090298

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid?
The IUPAC name of (2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid (CID 7425689) is (2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for (2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for (2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid is O=C(O)[C@@H](O)[C@H](O)c1nc2cc3ccccc3cc2[nH]1.
What is the InChIKey of (2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid?
The InChIKey is QVMPBDPOWLEQFW-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-11(12(18)14(19)20)13-15-9-5-7-3-1-2-4-8(7)6-10(9)16-13/h1-6,11-12,17-18H,(H,15,16)(H,19,20)/t11-,12-/m0/s1.
What are the key properties of (2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid?
(2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid has a molecular weight of 272.26 g/mol, XLogP of 1.20, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(1H-benzo[f]benzimidazol-2-yl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 7425689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).