(2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid

C11H16N2O2 — CID 164631732

IUPAC(2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid
SMILESC[C@@H](Cn1cnc2c1CCCC2)C(=O)O
InChIInChI=1S/C11H16N2O2/c1-8(11(14)15)6-13-7-12-9-4-2-3-5-10(9)13/h7-8H,2-6H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyWTGRMTXVOJHGGC-QMMMGPOBSA-N
MW208.26 g/mol
LogP1.48
Rot. Bonds3

About (2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid

(2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid (PubChem CID 164631732) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid
PubChem CID164631732
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name(2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid
SMILESC[C@@H](Cn1cnc2c1CCCC2)C(=O)O
InChIInChI=1S/C11H16N2O2/c1-8(11(14)15)6-13-7-12-9-4-2-3-5-10(9)13/h7-8H,2-6H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyWTGRMTXVOJHGGC-QMMMGPOBSA-N
XLogP1.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid?
The IUPAC name of (2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid (CID 164631732) is (2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid is C[C@@H](Cn1cnc2c1CCCC2)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid?
The InChIKey is WTGRMTXVOJHGGC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-8(11(14)15)6-13-7-12-9-4-2-3-5-10(9)13/h7-8H,2-6H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid?
(2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 164631732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).