[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate

C14H20N6O3 — CID 175257691

IUPAC[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
SMILESCNC(Cc1cnc[nH]1)C(=O)OC(=O)C(Cc1cnc[nH]1)NC
InChIInChI=1S/C14H20N6O3/c1-15-11(3-9-5-17-7-19-9)13(21)23-14(22)12(16-2)4-10-6-18-8-20-10/h5-8,11-12,15-16H,3-4H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyCSZPEMZLMFERCE-UHFFFAOYSA-N
MW320.35 g/mol
LogP-0.84
Rot. Bonds8

About [3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate

[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate (PubChem CID 175257691) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is [3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate.

Molecular Properties

Compound Name[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
PubChem CID175257691
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
SMILESCNC(Cc1cnc[nH]1)C(=O)OC(=O)C(Cc1cnc[nH]1)NC
InChIInChI=1S/C14H20N6O3/c1-15-11(3-9-5-17-7-19-9)13(21)23-14(22)12(16-2)4-10-6-18-8-20-10/h5-8,11-12,15-16H,3-4H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyCSZPEMZLMFERCE-UHFFFAOYSA-N
XLogP-0.84
TPSA124.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602935
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
(4-methylphenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 68601582
(4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68603514
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
(2S)-2-hydrazinyl-3-(1H-imidazol-5-yl)propanamide
CID 18651854
2-(4-tert-butylphenyl)ethyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602495
(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid
CID 158077754

Frequently Asked Questions

What is the IUPAC name of [3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
The IUPAC name of [3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate (CID 175257691) is [3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate.
What is the SMILES notation for [3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
The canonical SMILES for [3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate is CNC(Cc1cnc[nH]1)C(=O)OC(=O)C(Cc1cnc[nH]1)NC.
What is the InChIKey of [3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
The InChIKey is CSZPEMZLMFERCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3/c1-15-11(3-9-5-17-7-19-9)13(21)23-14(22)12(16-2)4-10-6-18-8-20-10/h5-8,11-12,15-16H,3-4H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of [3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate?
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate has a molecular weight of 320.35 g/mol, XLogP of -0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate is sourced from PubChem (CID 175257691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).