2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate

C10H16N4O4 — CID 25203075

IUPAC2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate
SMILES[NH3+]C(CCc1ncc(C[C@H]([NH3+])C(=O)[O-])[nH]1)C(=O)[O-]
InChIInChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1
InChIKeyCJCSNWWKPUXVRD-MLWJPKLSSA-N
MW256.26 g/mol
LogP-5.39
Rot. Bonds7

About 2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate

2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate (PubChem CID 25203075) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate.

Molecular Properties

Compound Name2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate
PubChem CID25203075
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate
SMILES[NH3+]C(CCc1ncc(C[C@H]([NH3+])C(=O)[O-])[nH]1)C(=O)[O-]
InChIInChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1
InChIKeyCJCSNWWKPUXVRD-MLWJPKLSSA-N
XLogP-5.39
TPSA164.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-5.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate?
The IUPAC name of 2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate (CID 25203075) is 2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate.
What is the SMILES notation for 2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate?
The canonical SMILES for 2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate is [NH3+]C(CCc1ncc(C[C@H]([NH3+])C(=O)[O-])[nH]1)C(=O)[O-].
What is the InChIKey of 2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate?
The InChIKey is CJCSNWWKPUXVRD-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1.
What are the key properties of 2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate?
2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate has a molecular weight of 256.26 g/mol, XLogP of -5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]butanoate is sourced from PubChem (CID 25203075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).