2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid

C8H15N4O4P — CID 68512936

IUPAC2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid
SMILESNC(=O)C(Cc1cnc[nH]1)NCCP(=O)(O)O
InChIInChI=1S/C8H15N4O4P/c9-8(13)7(3-6-4-10-5-12-6)11-1-2-17(14,15)16/h4-5,7,11H,1-3H2,(H2,9,13)(H,10,12)(H2,14,15,16)
InChIKeyNGHOQLJFUUUCFC-UHFFFAOYSA-N
MW262.21 g/mol
LogP-1.43
Rot. Bonds7

About 2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid

2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid (PubChem CID 68512936) has the molecular formula C8H15N4O4P and a molecular weight of 262.21 g/mol. Its IUPAC name is 2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid
PubChem CID68512936
Molecular FormulaC8H15N4O4P
Molecular Weight262.21 g/mol
Exact Mass262.08
IUPAC Name2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid
SMILESNC(=O)C(Cc1cnc[nH]1)NCCP(=O)(O)O
InChIInChI=1S/C8H15N4O4P/c9-8(13)7(3-6-4-10-5-12-6)11-1-2-17(14,15)16/h4-5,7,11H,1-3H2,(H2,9,13)(H,10,12)(H2,14,15,16)
InChIKeyNGHOQLJFUUUCFC-UHFFFAOYSA-N
XLogP-1.43
TPSA141.33 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 5-1.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid
CID 46931287
(2S)-2-hydrazinyl-3-(1H-imidazol-5-yl)propanamide
CID 18651854
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide
CID 15294285

Frequently Asked Questions

What is the IUPAC name of 2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid?
The IUPAC name of 2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid (CID 68512936) is 2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid.
What is the SMILES notation for 2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid?
The canonical SMILES for 2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid is NC(=O)C(Cc1cnc[nH]1)NCCP(=O)(O)O.
What is the InChIKey of 2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid?
The InChIKey is NGHOQLJFUUUCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N4O4P/c9-8(13)7(3-6-4-10-5-12-6)11-1-2-17(14,15)16/h4-5,7,11H,1-3H2,(H2,9,13)(H,10,12)(H2,14,15,16).
What are the key properties of 2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid?
2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid has a molecular weight of 262.21 g/mol, XLogP of -1.43, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid is sourced from PubChem (CID 68512936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).