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

C11H18N4O4 — CID 25203042

IUPAC4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate
SMILESC[NH2+]C(CCc1ncc(C[C@H]([NH3+])C(=O)[O-])[nH]1)C(=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8?/m0/s1
InChIKeyYBMOTEQVMANKGX-JAMMHHFISA-N
MW270.29 g/mol
LogP-5.44
Rot. Bonds8

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

4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate (PubChem CID 25203042) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate.

Molecular Properties

Compound Name4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate
PubChem CID25203042
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate
SMILESC[NH2+]C(CCc1ncc(C[C@H]([NH3+])C(=O)[O-])[nH]1)C(=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8?/m0/s1
InChIKeyYBMOTEQVMANKGX-JAMMHHFISA-N
XLogP-5.44
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-5.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate?
The IUPAC name of 4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate (CID 25203042) is 4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate.
What is the SMILES notation for 4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate?
The canonical SMILES for 4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate is C[NH2+]C(CCc1ncc(C[C@H]([NH3+])C(=O)[O-])[nH]1)C(=O)[O-].
What is the InChIKey of 4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate?
The InChIKey is YBMOTEQVMANKGX-JAMMHHFISA-N. The full InChI is InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8?/m0/s1.
What are the key properties of 4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate?
4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate has a molecular weight of 270.29 g/mol, XLogP of -5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl]-2-(methylazaniumyl)butanoate is sourced from PubChem (CID 25203042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).