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

C10H15N3O2 — CID 70513633

IUPAC(2S)-2-amino-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid
SMILESC[C@@](N)(C(=O)O)n1cnc2c1CCCC2
InChIInChI=1S/C10H15N3O2/c1-10(11,9(14)15)13-6-12-7-4-2-3-5-8(7)13/h6H,2-5,11H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyNWSBIUWNCVTASF-JTQLQIEISA-N
MW209.25 g/mol
LogP0.48
Rot. Bonds2

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

(2S)-2-amino-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid (PubChem CID 70513633) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is (2S)-2-amino-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid
PubChem CID70513633
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name(2S)-2-amino-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid
SMILESC[C@@](N)(C(=O)O)n1cnc2c1CCCC2
InChIInChI=1S/C10H15N3O2/c1-10(11,9(14)15)13-6-12-7-4-2-3-5-8(7)13/h6H,2-5,11H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyNWSBIUWNCVTASF-JTQLQIEISA-N
XLogP0.48
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid (CID 70513633) is (2S)-2-amino-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid is C[C@@](N)(C(=O)O)n1cnc2c1CCCC2.
What is the InChIKey of (2S)-2-amino-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid?
The InChIKey is NWSBIUWNCVTASF-JTQLQIEISA-N. The full InChI is InChI=1S/C10H15N3O2/c1-10(11,9(14)15)13-6-12-7-4-2-3-5-8(7)13/h6H,2-5,11H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid?
(2S)-2-amino-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid has a molecular weight of 209.25 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)propanoic acid is sourced from PubChem (CID 70513633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).