2-[bis(1-carboxyethyl)boranyl]propanoic acid

C9H15BO6 — CID 57185907

IUPAC2-[bis(1-carboxyethyl)boranyl]propanoic acid
SMILESCC(B(C(C)C(=O)O)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C9H15BO6/c1-4(7(11)12)10(5(2)8(13)14)6(3)9(15)16/h4-6H,1-3H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyZATCLJHZIBEQJM-UHFFFAOYSA-N
MW230.02 g/mol
LogP0.91
Rot. Bonds6

About 2-[bis(1-carboxyethyl)boranyl]propanoic acid

2-[bis(1-carboxyethyl)boranyl]propanoic acid (PubChem CID 57185907) has the molecular formula C9H15BO6 and a molecular weight of 230.02 g/mol. Its IUPAC name is 2-[bis(1-carboxyethyl)boranyl]propanoic acid.

Molecular Properties

Compound Name2-[bis(1-carboxyethyl)boranyl]propanoic acid
PubChem CID57185907
Molecular FormulaC9H15BO6
Molecular Weight230.02 g/mol
Exact Mass230.10
IUPAC Name2-[bis(1-carboxyethyl)boranyl]propanoic acid
SMILESCC(B(C(C)C(=O)O)C(C)C(=O)O)C(=O)O
InChIInChI=1S/C9H15BO6/c1-4(7(11)12)10(5(2)8(13)14)6(3)9(15)16/h4-6H,1-3H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyZATCLJHZIBEQJM-UHFFFAOYSA-N
XLogP0.91
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.02
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropanoic acid
CID 173073412
azane;2-methylpropanoic acid;hydrate
CID 161320294
2-hydroxypropanoic acid
CID 87075455
alumane;2-methylpropanoic acid
CID 173068323
cerium;tris(2-methylpropanoic acid)
CID 153360547
2-methylpropanoic acid;ruthenium
CID 88674751
methanol;2-methylpropanoic acid
CID 159214919
CID 161404788
CID 161404788
carbonic acid;2-methylpropane
CID 87262286
(2S)-2-aminopropanoic acid
CID 18446182
bis(2-hydroxypropanoic acid);titanium
CID 173417954
CID 131877347
CID 131877347

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxyethyl)boranyl]propanoic acid?
The IUPAC name of 2-[bis(1-carboxyethyl)boranyl]propanoic acid (CID 57185907) is 2-[bis(1-carboxyethyl)boranyl]propanoic acid.
What is the SMILES notation for 2-[bis(1-carboxyethyl)boranyl]propanoic acid?
The canonical SMILES for 2-[bis(1-carboxyethyl)boranyl]propanoic acid is CC(B(C(C)C(=O)O)C(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[bis(1-carboxyethyl)boranyl]propanoic acid?
The InChIKey is ZATCLJHZIBEQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BO6/c1-4(7(11)12)10(5(2)8(13)14)6(3)9(15)16/h4-6H,1-3H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-[bis(1-carboxyethyl)boranyl]propanoic acid?
2-[bis(1-carboxyethyl)boranyl]propanoic acid has a molecular weight of 230.02 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-carboxyethyl)boranyl]propanoic acid is sourced from PubChem (CID 57185907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).