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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Related Compounds

[(1S)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium;oxalate
CID 139147280
2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]acetate
CID 6992303
2-[[2-[[(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetate
CID 7009664
2-[[(2S)-2,6-bis(azaniumyl)hexanoyl]amino]acetate
CID 7022319
(2S)-2-(4-acetamidobutanoylamino)-3-(1H-imidazol-3-ium-5-yl)propanoate;hydrate
CID 139053977
2-[[(2R)-2-azaniumyl-3-[(4-nitrophenyl)methylsulfanyl]propanoyl]amino]acetate
CID 134820192
1H-imidazol-3-ium-5-ylmethanol nitrate
CID 89407165
2-[[(2R)-2-azaniumyl-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetate
CID 90658679
2-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-[[2-[(2-azaniumyl-4-carboxybutanoyl)amino]-3-(carboxylatomethylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]acetate
CID 23278190
2-[2-[(2-azaniumylacetyl)amino]propanoylamino]acetate
CID 23278182
(2S)-2-azaniumyl-5-[[2-(carboxylatomethylamino)-2-oxoethyl]amino]-5-oxopentanoate
CID 6992508
(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 7048684

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).