(1-amino-4-phosphonobutyl)phosphonic acid

C4H13NO6P2 — CID 11075308

IUPAC(1-amino-4-phosphonobutyl)phosphonic acid
SMILESNC(CCCP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H13NO6P2/c5-4(13(9,10)11)2-1-3-12(6,7)8/h4H,1-3,5H2,(H2,6,7,8)(H2,9,10,11)
InChIKeyQDHWTRJRNAKZAO-UHFFFAOYSA-N
MW233.10 g/mol
LogP-0.59
Rot. Bonds5

About (1-amino-4-phosphonobutyl)phosphonic acid

(1-amino-4-phosphonobutyl)phosphonic acid (PubChem CID 11075308) has the molecular formula C4H13NO6P2 and a molecular weight of 233.10 g/mol. Its IUPAC name is (1-amino-4-phosphonobutyl)phosphonic acid.

Molecular Properties

Compound Name(1-amino-4-phosphonobutyl)phosphonic acid
PubChem CID11075308
Molecular FormulaC4H13NO6P2
Molecular Weight233.10 g/mol
Exact Mass233.02
IUPAC Name(1-amino-4-phosphonobutyl)phosphonic acid
SMILESNC(CCCP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H13NO6P2/c5-4(13(9,10)11)2-1-3-12(6,7)8/h4H,1-3,5H2,(H2,6,7,8)(H2,9,10,11)
InChIKeyQDHWTRJRNAKZAO-UHFFFAOYSA-N
XLogP-0.59
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 5-0.59
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

[(1R)-1-amino-4-(diaminomethylideneamino)butyl]phosphonic acid
CID 71563402
(5-amino-5-phosphonopentanoyl)-trihydroxyphosphanium
CID 57287731
(3-amino-3-hydroxypropyl)phosphonic acid
CID 57001099
5-phosphonopentylphosphonic acid
CID 2773804
ethane-1,2-diamine;4-phosphonobutylphosphonic acid
CID 18320900
(1-amino-8-methyl-7-oxonon-8-enyl)phosphonic acid
CID 87630987
[(1S)-1-aminopropyl]phosphonic acid
CID 6994862
4-phosphonobutylphosphonic acid;propane-1,3-diamine
CID 18949670
[(3S)-3-amino-4-hydroxybutyl]phosphonic acid
CID 89155767
4-chlorooctylphosphonic acid
CID 87857502
(3-amino-4-sulfanylbutyl)phosphonic acid
CID 10352382
[(3R)-3,4-diamino-4-oxobutyl]phosphonic acid
CID 174557406

Frequently Asked Questions

What is the IUPAC name of (1-amino-4-phosphonobutyl)phosphonic acid?
The IUPAC name of (1-amino-4-phosphonobutyl)phosphonic acid (CID 11075308) is (1-amino-4-phosphonobutyl)phosphonic acid.
What is the SMILES notation for (1-amino-4-phosphonobutyl)phosphonic acid?
The canonical SMILES for (1-amino-4-phosphonobutyl)phosphonic acid is NC(CCCP(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (1-amino-4-phosphonobutyl)phosphonic acid?
The InChIKey is QDHWTRJRNAKZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13NO6P2/c5-4(13(9,10)11)2-1-3-12(6,7)8/h4H,1-3,5H2,(H2,6,7,8)(H2,9,10,11).
What are the key properties of (1-amino-4-phosphonobutyl)phosphonic acid?
(1-amino-4-phosphonobutyl)phosphonic acid has a molecular weight of 233.10 g/mol, XLogP of -0.59, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-4-phosphonobutyl)phosphonic acid is sourced from PubChem (CID 11075308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).