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

C9H18ClO7P — CID 87125828

IUPAC3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride
SMILESCl.O.O=C(O)CCP(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C9H15O6P.ClH.H2O/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;1H2
InChIKeyOYTDBQLWQBOPOK-UHFFFAOYSA-N
MW304.66 g/mol
LogP0.49
Rot. Bonds9

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

3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride (PubChem CID 87125828) has the molecular formula C9H18ClO7P and a molecular weight of 304.66 g/mol. Its IUPAC name is 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride
PubChem CID87125828
Molecular FormulaC9H18ClO7P
Molecular Weight304.66 g/mol
Exact Mass304.05
IUPAC Name3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride
SMILESCl.O.O=C(O)CCP(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C9H15O6P.ClH.H2O/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;1H2
InChIKeyOYTDBQLWQBOPOK-UHFFFAOYSA-N
XLogP0.49
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 50.49
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;hydrobromide
CID 172915831
2-(aminomethyl)-2-(hydroxymethyl)propane-1,3-diol;3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrochloride
CID 87643126
3-[2-carboxyethyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoic acid
CID 71420350
3-[2-carboxyethyl(dodecyl)phosphanyl]propanoic acid
CID 88838976
butanedioic acid;hydrochloride
CID 87113713
(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
azane;butanedioic acid;dihydrate
CID 141112137
butanedioic acid;zinc;dihydrate
CID 175420905
butanedioic acid;zinc;dihydrate
CID 175091968
3-[2-carboxyethyl(2-hydroperoxyprop-2-enyl)phosphanyl]propanoic acid
CID 23572880

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride?
The IUPAC name of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride (CID 87125828) is 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride.
What is the SMILES notation for 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride?
The canonical SMILES for 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride is Cl.O.O=C(O)CCP(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride?
The InChIKey is OYTDBQLWQBOPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O6P.ClH.H2O/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;1H2.
What are the key properties of 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride?
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid;hydrate;hydrochloride has a molecular weight of 304.66 g/mol, XLogP of 0.49, 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;hydrate;hydrochloride is sourced from PubChem (CID 87125828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).