(2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid

C8H14N3O5P — CID 25153776

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid
SMILESCN(CP(=O)(O)O)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C8H14N3O5P/c1-11(5-17(14,15)16)7(8(12)13)2-6-3-9-4-10-6/h3-4,7H,2,5H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/t7-/m0/s1
InChIKeyGVCXRIHPVFYKGQ-ZETCQYMHSA-N
MW263.19 g/mol
LogP-0.53
Rot. Bonds6

About (2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid (PubChem CID 25153776) has the molecular formula C8H14N3O5P and a molecular weight of 263.19 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid
PubChem CID25153776
Molecular FormulaC8H14N3O5P
Molecular Weight263.19 g/mol
Exact Mass263.07
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid
SMILESCN(CP(=O)(O)O)[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C8H14N3O5P/c1-11(5-17(14,15)16)7(8(12)13)2-6-3-9-4-10-6/h3-4,7H,2,5H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/t7-/m0/s1
InChIKeyGVCXRIHPVFYKGQ-ZETCQYMHSA-N
XLogP-0.53
TPSA126.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic 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-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464
(2S)-2-[acetyl(amino)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 173270920
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(2-oxopropanoyl)amino]propanoic acid
CID 66780464
2-[cyclopentyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 174591742
(2S)-2-[butyl(propanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 67921336
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)-methylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 167431123
(2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 101076946
[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 86580368
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-3-(1H-imidazol-5-yl)-2-[methyl-[3-(4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 90857792
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid (CID 25153776) is (2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid is CN(CP(=O)(O)O)[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid?
The InChIKey is GVCXRIHPVFYKGQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14N3O5P/c1-11(5-17(14,15)16)7(8(12)13)2-6-3-9-4-10-6/h3-4,7H,2,5H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/t7-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid has a molecular weight of 263.19 g/mol, XLogP of -0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[methyl(phosphonomethyl)amino]propanoic acid is sourced from PubChem (CID 25153776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).