4-(dibromoamino)-4-phosphonobutanoic acid

C4H8Br2NO5P — CID 87518360

IUPAC4-(dibromoamino)-4-phosphonobutanoic acid
SMILESO=C(O)CCC(N(Br)Br)P(=O)(O)O
InChIInChI=1S/C4H8Br2NO5P/c5-7(6)3(13(10,11)12)1-2-4(8)9/h3H,1-2H2,(H,8,9)(H2,10,11,12)
InChIKeyFXTPCPKDXKAWGQ-UHFFFAOYSA-N
MW340.89 g/mol
LogP1.28
Rot. Bonds5

About 4-(dibromoamino)-4-phosphonobutanoic acid

4-(dibromoamino)-4-phosphonobutanoic acid (PubChem CID 87518360) has the molecular formula C4H8Br2NO5P and a molecular weight of 340.89 g/mol. Its IUPAC name is 4-(dibromoamino)-4-phosphonobutanoic acid.

Molecular Properties

Compound Name4-(dibromoamino)-4-phosphonobutanoic acid
PubChem CID87518360
Molecular FormulaC4H8Br2NO5P
Molecular Weight340.89 g/mol
Exact Mass338.85
IUPAC Name4-(dibromoamino)-4-phosphonobutanoic acid
SMILESO=C(O)CCC(N(Br)Br)P(=O)(O)O
InChIInChI=1S/C4H8Br2NO5P/c5-7(6)3(13(10,11)12)1-2-4(8)9/h3H,1-2H2,(H,8,9)(H2,10,11,12)
InChIKeyFXTPCPKDXKAWGQ-UHFFFAOYSA-N
XLogP1.28
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.89
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(dibromoamino)-3-phosphonopropyl]phosphonic acid
CID 91376050
2-[hydroxy(phosphonomethyl)amino]pentanedioic acid
CID 87463060
3-phosphonopentane-1,1,5-tricarboxylic acid
CID 88804998
3-[bis(diphosphonomethyl)amino]propanoic acid
CID 23451923
(4S)-5-[bis(phosphonomethyl)amino]-4-(hydroxyamino)-5-oxopentanoic acid
CID 87479151
3-phosphonopropanoic acid;zirconium
CID 88720720
(2S)-2-[hydroxy(1-phosphonoprop-2-enyl)amino]pentanedioic acid
CID 87475629
2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 88884036
6-bromo-4-(2-bromoethyl)hexanoic acid
CID 139990739
4,7,10-trihydroxytridecanedioic acid
CID 174508120
(2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate
CID 87553598
(4R)-4-bromo-5-sulfopentanoic acid
CID 174420228

Frequently Asked Questions

What is the IUPAC name of 4-(dibromoamino)-4-phosphonobutanoic acid?
The IUPAC name of 4-(dibromoamino)-4-phosphonobutanoic acid (CID 87518360) is 4-(dibromoamino)-4-phosphonobutanoic acid.
What is the SMILES notation for 4-(dibromoamino)-4-phosphonobutanoic acid?
The canonical SMILES for 4-(dibromoamino)-4-phosphonobutanoic acid is O=C(O)CCC(N(Br)Br)P(=O)(O)O.
What is the InChIKey of 4-(dibromoamino)-4-phosphonobutanoic acid?
The InChIKey is FXTPCPKDXKAWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Br2NO5P/c5-7(6)3(13(10,11)12)1-2-4(8)9/h3H,1-2H2,(H,8,9)(H2,10,11,12).
What are the key properties of 4-(dibromoamino)-4-phosphonobutanoic acid?
4-(dibromoamino)-4-phosphonobutanoic acid has a molecular weight of 340.89 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibromoamino)-4-phosphonobutanoic acid is sourced from PubChem (CID 87518360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).