[2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid

C13H18N3O5P — CID 10687623

IUPAC[2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid
SMILESCCOC(=O)[C@H](N)Cc1nc2ccccc2n1CP(=O)(O)O
InChIInChI=1S/C13H18N3O5P/c1-2-21-13(17)9(14)7-12-15-10-5-3-4-6-11(10)16(12)8-22(18,19)20/h3-6,9H,2,7-8,14H2,1H3,(H2,18,19,20)/t9-/m1/s1
InChIKeyJGYXTLPJZCJUHM-SECBINFHSA-N
MW327.28 g/mol
LogP0.60
Rot. Bonds6

About [2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid

[2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid (PubChem CID 10687623) has the molecular formula C13H18N3O5P and a molecular weight of 327.28 g/mol. Its IUPAC name is [2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid.

Molecular Properties

Compound Name[2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid
PubChem CID10687623
Molecular FormulaC13H18N3O5P
Molecular Weight327.28 g/mol
Exact Mass327.10
IUPAC Name[2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid
SMILESCCOC(=O)[C@H](N)Cc1nc2ccccc2n1CP(=O)(O)O
InChIInChI=1S/C13H18N3O5P/c1-2-21-13(17)9(14)7-12-15-10-5-3-4-6-11(10)16(12)8-22(18,19)20/h3-6,9H,2,7-8,14H2,1H3,(H2,18,19,20)/t9-/m1/s1
InChIKeyJGYXTLPJZCJUHM-SECBINFHSA-N
XLogP0.60
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid with MolForge

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Related Compounds

ethyl 2-amino-3-(1-propan-2-ylbenzimidazol-2-yl)propanoate
CID 170885928
ethyl 2-[(1-ethylbenzimidazol-2-yl)methyl]butanoate
CID 79753663
ethyl 2-(2-ethylbenzimidazol-1-yl)pentanoate
CID 83038109
ethyl 2-amino-3-quinolin-2-ylpropanoate
CID 5002488
ethyl 2-(1-propylbenzimidazol-2-yl)propanoate
CID 79475436
2-(2-ethylbenzimidazol-1-yl)-N,N-di(propan-2-yl)acetamide
CID 16996472
ethyl 2-amino-4-(benzimidazol-1-yl)butanoate
CID 55144910
ethyl 2-(2-propylbenzimidazol-1-yl)butanoate
CID 115970669
ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate
CID 91163967
ethyl 4-(1-propylbenzimidazol-2-yl)butanoate
CID 79754222
6-(2-ethylbenzimidazol-1-yl)hexan-2-amine
CID 63107097
3,3-dimethyl-1-(1-propylbenzimidazol-2-yl)butan-2-amine
CID 79754185

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid?
The IUPAC name of [2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid (CID 10687623) is [2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid.
What is the SMILES notation for [2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid?
The canonical SMILES for [2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid is CCOC(=O)[C@H](N)Cc1nc2ccccc2n1CP(=O)(O)O.
What is the InChIKey of [2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid?
The InChIKey is JGYXTLPJZCJUHM-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N3O5P/c1-2-21-13(17)9(14)7-12-15-10-5-3-4-6-11(10)16(12)8-22(18,19)20/h3-6,9H,2,7-8,14H2,1H3,(H2,18,19,20)/t9-/m1/s1.
What are the key properties of [2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid?
[2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid has a molecular weight of 327.28 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]benzimidazol-1-yl]methylphosphonic acid is sourced from PubChem (CID 10687623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).