3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid

C14H18N2O5 — CID 66262870

IUPAC3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
SMILESCOc1cc2nc([C@H](C)O)n(CCC(=O)O)c2cc1OC
InChIInChI=1S/C14H18N2O5/c1-8(17)14-15-9-6-11(20-2)12(21-3)7-10(9)16(14)5-4-13(18)19/h6-8,17H,4-5H2,1-3H3,(H,18,19)/t8-/m0/s1
InChIKeyLURHKFWDPDECDN-QMMMGPOBSA-N
MW294.31 g/mol
LogP1.58
Rot. Bonds6

About 3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid

3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid (PubChem CID 66262870) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
PubChem CID66262870
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
SMILESCOc1cc2nc([C@H](C)O)n(CCC(=O)O)c2cc1OC
InChIInChI=1S/C14H18N2O5/c1-8(17)14-15-9-6-11(20-2)12(21-3)7-10(9)16(14)5-4-13(18)19/h6-8,17H,4-5H2,1-3H3,(H,18,19)/t8-/m0/s1
InChIKeyLURHKFWDPDECDN-QMMMGPOBSA-N
XLogP1.58
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid (CID 66262870) is 3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid is COc1cc2nc([C@H](C)O)n(CCC(=O)O)c2cc1OC.
What is the InChIKey of 3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid?
The InChIKey is LURHKFWDPDECDN-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8(17)14-15-9-6-11(20-2)12(21-3)7-10(9)16(14)5-4-13(18)19/h6-8,17H,4-5H2,1-3H3,(H,18,19)/t8-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid?
3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 66262870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).