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

C8H13ClN4O3 — CID 139055547

IUPAC2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride
SMILES[Cl-].[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C8H12N4O3.ClH/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);1H/t6-;/m0./s1
InChIKeyLJFNHWSSLFQVEO-RGMNGODLSA-N
MW248.67 g/mol
LogP-7.15
Rot. Bonds5

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

2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride (PubChem CID 139055547) has the molecular formula C8H13ClN4O3 and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride.

Molecular Properties

Compound Name2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride
PubChem CID139055547
Molecular FormulaC8H13ClN4O3
Molecular Weight248.67 g/mol
Exact Mass248.07
IUPAC Name2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride
SMILES[Cl-].[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C8H12N4O3.ClH/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);1H/t6-;/m0./s1
InChIKeyLJFNHWSSLFQVEO-RGMNGODLSA-N
XLogP-7.15
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 5-7.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride?
The IUPAC name of 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride (CID 139055547) is 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride.
What is the SMILES notation for 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride?
The canonical SMILES for 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride is [Cl-].[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride?
The InChIKey is LJFNHWSSLFQVEO-RGMNGODLSA-N. The full InChI is InChI=1S/C8H12N4O3.ClH/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);1H/t6-;/m0./s1.
What are the key properties of 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride?
2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride has a molecular weight of 248.67 g/mol, XLogP of -7.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-azaniumyl-3-(1H-imidazol-3-ium-5-yl)propanoyl]amino]acetate chloride is sourced from PubChem (CID 139055547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).