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

C7H13N4O4P — CID 46931287

IUPAC[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid
SMILESNC(=O)[C@H](Cc1cnc[nH]1)NCP(=O)(O)O
InChIInChI=1S/C7H13N4O4P/c8-7(12)6(11-4-16(13,14)15)1-5-2-9-3-10-5/h2-3,6,11H,1,4H2,(H2,8,12)(H,9,10)(H2,13,14,15)/t6-/m0/s1
InChIKeyXYWDVBPPARNKMU-LURJTMIESA-N
MW248.18 g/mol
LogP-1.47
Rot. Bonds6

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

[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid (PubChem CID 46931287) has the molecular formula C7H13N4O4P and a molecular weight of 248.18 g/mol. Its IUPAC name is [[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid
PubChem CID46931287
Molecular FormulaC7H13N4O4P
Molecular Weight248.18 g/mol
Exact Mass248.07
IUPAC Name[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid
SMILESNC(=O)[C@H](Cc1cnc[nH]1)NCP(=O)(O)O
InChIInChI=1S/C7H13N4O4P/c8-7(12)6(11-4-16(13,14)15)1-5-2-9-3-10-5/h2-3,6,11H,1,4H2,(H2,8,12)(H,9,10)(H2,13,14,15)/t6-/m0/s1
InChIKeyXYWDVBPPARNKMU-LURJTMIESA-N
XLogP-1.47
TPSA141.33 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]ethylphosphonic acid
CID 68512936
(2S)-2-hydrazinyl-3-(1H-imidazol-5-yl)propanamide
CID 18651854
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide
CID 15294285
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
[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
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 164773846
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
CID 162305209
CID 162305209

Frequently Asked Questions

What is the IUPAC name of [[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid?
The IUPAC name of [[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid (CID 46931287) is [[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid.
What is the SMILES notation for [[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid?
The canonical SMILES for [[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid is NC(=O)[C@H](Cc1cnc[nH]1)NCP(=O)(O)O.
What is the InChIKey of [[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid?
The InChIKey is XYWDVBPPARNKMU-LURJTMIESA-N. The full InChI is InChI=1S/C7H13N4O4P/c8-7(12)6(11-4-16(13,14)15)1-5-2-9-3-10-5/h2-3,6,11H,1,4H2,(H2,8,12)(H,9,10)(H2,13,14,15)/t6-/m0/s1.
What are the key properties of [[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid?
[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid has a molecular weight of 248.18 g/mol, XLogP of -1.47, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]methylphosphonic acid is sourced from PubChem (CID 46931287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).