(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate

C6H9N3O2 — CID 6971009

IUPAC(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate
SMILES[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyHNDVDQJCIGZPNO-YFKPBYRVSA-N
MW155.16 g/mol
LogP-2.69
Rot. Bonds3

About (2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate

(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate (PubChem CID 6971009) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate
PubChem CID6971009
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate
SMILES[NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyHNDVDQJCIGZPNO-YFKPBYRVSA-N
XLogP-2.69
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-2.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate (CID 6971009) is (2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate is [NH3+][C@@H](Cc1cnc[nH]1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is HNDVDQJCIGZPNO-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate?
(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 155.16 g/mol, XLogP of -2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 6971009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).