(3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid

C9H15NO6P2 — CID 18757018

IUPAC(3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid
SMILESNC(CC(P(=O)(O)O)P(=O)(O)O)c1ccccc1
InChIInChI=1S/C9H15NO6P2/c10-8(7-4-2-1-3-5-7)6-9(17(11,12)13)18(14,15)16/h1-5,8-9H,6,10H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyNQCHRSSINDMBBG-UHFFFAOYSA-N
MW295.17 g/mol
LogP0.76
Rot. Bonds5

About (3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid

(3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid (PubChem CID 18757018) has the molecular formula C9H15NO6P2 and a molecular weight of 295.17 g/mol. Its IUPAC name is (3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid.

Molecular Properties

Compound Name(3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid
PubChem CID18757018
Molecular FormulaC9H15NO6P2
Molecular Weight295.17 g/mol
Exact Mass295.04
IUPAC Name(3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid
SMILESNC(CC(P(=O)(O)O)P(=O)(O)O)c1ccccc1
InChIInChI=1S/C9H15NO6P2/c10-8(7-4-2-1-3-5-7)6-9(17(11,12)13)18(14,15)16/h1-5,8-9H,6,10H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyNQCHRSSINDMBBG-UHFFFAOYSA-N
XLogP0.76
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-5-phenylpentyl)phosphonic acid
CID 138720768
[(S)-amino(phenyl)methyl]phosphonic acid;hydrochloride
CID 138987682
diphenylmethanamine;phosphoric acid
CID 67153031
(1R)-3-methyl-1-phenylbutan-1-amine
CID 2496575
(1S,3S)-1-amino-4-methyl-1-phenylpentan-3-ol
CID 50998989
CID 59034163
CID 59034163
ethyl 4-amino-2-hydroxy-4-phenylbutanoate
CID 141301559
[(2-amino-2-phenylacetyl)amino]methylphosphonic acid
CID 15776596
zinc;tris((2S)-2-amino-2-phenylethanol);dichloride
CID 175904832
[(1S)-1-phenylethyl]phosphonic acid
CID 10511745
[bromo(phenyl)methyl]phosphonic acid
CID 11736830
(2S)-2-amino-2-phenylethanol;methanol
CID 160824062

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid?
The IUPAC name of (3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid (CID 18757018) is (3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid.
What is the SMILES notation for (3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid?
The canonical SMILES for (3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid is NC(CC(P(=O)(O)O)P(=O)(O)O)c1ccccc1.
What is the InChIKey of (3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid?
The InChIKey is NQCHRSSINDMBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6P2/c10-8(7-4-2-1-3-5-7)6-9(17(11,12)13)18(14,15)16/h1-5,8-9H,6,10H2,(H2,11,12,13)(H2,14,15,16).
What are the key properties of (3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid?
(3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid has a molecular weight of 295.17 g/mol, XLogP of 0.76, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-phenyl-1-phosphonopropyl)phosphonic acid is sourced from PubChem (CID 18757018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).