(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid

C6H18N2O9P2 — CID 158245346

IUPAC(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid
SMILESNCCC(=O)O.NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H11NO7P2.C3H7NO2/c4-2-1-3(5,12(6,7)8)13(9,10)11;4-2-1-3(5)6/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);1-2,4H2,(H,5,6)
InChIKeyGGAXKIMSWIVBEW-UHFFFAOYSA-N
MW324.16 g/mol
LogP-2.24
Rot. Bonds6

About (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid

(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid (PubChem CID 158245346) has the molecular formula C6H18N2O9P2 and a molecular weight of 324.16 g/mol. Its IUPAC name is (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid.

Molecular Properties

Compound Name(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid
PubChem CID158245346
Molecular FormulaC6H18N2O9P2
Molecular Weight324.16 g/mol
Exact Mass324.05
IUPAC Name(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid
SMILESNCCC(=O)O.NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H11NO7P2.C3H7NO2/c4-2-1-3(5,12(6,7)8)13(9,10)11;4-2-1-3(5)6/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);1-2,4H2,(H,5,6)
InChIKeyGGAXKIMSWIVBEW-UHFFFAOYSA-N
XLogP-2.24
TPSA224.63 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.16
LogP ≤ 5-2.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;dicarbamoyloxyphosphoryl carbamate
CID 87536738
3-(15N)azanyl(113C)propanoic acid
CID 11366951
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
4-aminobutanoic acid;4-aminobutanoylphosphonic acid;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;bis(dihydroxy(oxo)phosphanium)
CID 157308099
disodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 172998840
sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173035382
[3-amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]propyl]phosphonic acid
CID 139914990
potassium;sodium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride;hydrate
CID 173273911
CID 130206263
CID 130206263
disodium;[3-amino-1-hydroxy-1-[hydroxy(oxido)phosphoryl]propyl]-hydroxyphosphinate;dihydrate
CID 45358001
3-aminopropanoic acid;nitrous acid
CID 25232620
tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol
CID 72645123

Frequently Asked Questions

What is the IUPAC name of (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid?
The IUPAC name of (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid (CID 158245346) is (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid.
What is the SMILES notation for (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid?
The canonical SMILES for (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid is NCCC(=O)O.NCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid?
The InChIKey is GGAXKIMSWIVBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H11NO7P2.C3H7NO2/c4-2-1-3(5,12(6,7)8)13(9,10)11;4-2-1-3(5)6/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);1-2,4H2,(H,5,6).
What are the key properties of (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid?
(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid has a molecular weight of 324.16 g/mol, XLogP of -2.24, 6 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid;3-aminopropanoic acid is sourced from PubChem (CID 158245346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).