2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate

C8H12N4O3 — CID 7009645

IUPAC2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate
SMILES[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1
InChIKeyLYCVKHSJGDMDLM-LURJTMIESA-N
MW212.21 g/mol
LogP-3.57
Rot. Bonds5

About 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate

2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate (PubChem CID 7009645) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate
PubChem CID7009645
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate
SMILES[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1
InChIKeyLYCVKHSJGDMDLM-LURJTMIESA-N
XLogP-3.57
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-3.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate?
The IUPAC name of 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate (CID 7009645) is 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate?
The canonical SMILES for 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate is [NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate?
The InChIKey is LYCVKHSJGDMDLM-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1.
What are the key properties of 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate?
2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate has a molecular weight of 212.21 g/mol, XLogP of -3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]acetate is sourced from PubChem (CID 7009645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).