(2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate

C12H20N4O5Se — CID 90658809

IUPAC(2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)[C@@H](Cc1cnc([Se](=O)C[C@H]([NH3+])C(=O)[O-])[nH]1)C(=O)[O-]
InChIInChI=1S/C12H20N4O5Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1
InChIKeyMOIMZSCPBVAWBK-PTZMPWRZSA-N
MW379.28 g/mol
LogP-5.23
Rot. Bonds8

About (2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate

(2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate (PubChem CID 90658809) has the molecular formula C12H20N4O5Se and a molecular weight of 379.28 g/mol. Its IUPAC name is (2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name(2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
PubChem CID90658809
Molecular FormulaC12H20N4O5Se
Molecular Weight379.28 g/mol
Exact Mass380.06
IUPAC Name(2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)[C@@H](Cc1cnc([Se](=O)C[C@H]([NH3+])C(=O)[O-])[nH]1)C(=O)[O-]
InChIInChI=1S/C12H20N4O5Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1
InChIKeyMOIMZSCPBVAWBK-PTZMPWRZSA-N
XLogP-5.23
TPSA153.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 5-5.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?
The IUPAC name of (2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate (CID 90658809) is (2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate.
What is the SMILES notation for (2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?
The canonical SMILES for (2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate is C[N+](C)(C)[C@@H](Cc1cnc([Se](=O)C[C@H]([NH3+])C(=O)[O-])[nH]1)C(=O)[O-].
What is the InChIKey of (2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?
The InChIKey is MOIMZSCPBVAWBK-PTZMPWRZSA-N. The full InChI is InChI=1S/C12H20N4O5Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1.
What are the key properties of (2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate?
(2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate has a molecular weight of 379.28 g/mol, XLogP of -5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 90658809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).