3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide

C9H16BrO6P — CID 172915831

IUPAC3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide
SMILESBr.O=C(O)CCP(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C9H15O6P.BrH/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;/h1-6H2,(H,10,11)(H,12,13)(H,14,15);1H
InChIKeyVEGVURIBOACHFD-UHFFFAOYSA-N
MW331.10 g/mol
LogP1.47
Rot. Bonds9

About 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide

3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide (PubChem CID 172915831) has the molecular formula C9H16BrO6P and a molecular weight of 331.10 g/mol. Its IUPAC name is 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide.

Molecular Properties

Compound Name3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide
PubChem CID172915831
Molecular FormulaC9H16BrO6P
Molecular Weight331.10 g/mol
Exact Mass329.99
IUPAC Name3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide
SMILESBr.O=C(O)CCP(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C9H15O6P.BrH/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;/h1-6H2,(H,10,11)(H,12,13)(H,14,15);1H
InChIKeyVEGVURIBOACHFD-UHFFFAOYSA-N
XLogP1.47
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.10
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride
CID 87125828
3-[2-carboxyethyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoic acid
CID 71420350
3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid
CID 88838976
2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride
CID 87643126
(2R)-2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
CID 121439682
2-amino-3-sulfanylpropanoic acid;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
CID 121439681
7-[3-[bis(6-carboxyhexyl)phosphanyl]propyl-(6-carboxyhexyl)phosphanyl]heptanoic acid
CID 18617961
3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid
CID 23572880
3-[2-carboxyethyl-[3-[hydroxy-[2-(hydroxyamino)-2-oxoethyl]amino]-3-oxopropyl]phosphanyl]propanoic acid
CID 177300512
azane;butanedioic acid
CID 87070561
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);silane
CID 173419629

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide?
The IUPAC name of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide (CID 172915831) is 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide.
What is the SMILES notation for 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide?
The canonical SMILES for 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide is Br.O=C(O)CCP(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide?
The InChIKey is VEGVURIBOACHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O6P.BrH/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15;/h1-6H2,(H,10,11)(H,12,13)(H,14,15);1H.
What are the key properties of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide?
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide has a molecular weight of 331.10 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrobromide is sourced from PubChem (CID 172915831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).