3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid

C10H19O5P — CID 22902895

IUPAC3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid
SMILESCCC(C)P(=O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C10H19O5P/c1-3-8(2)16(15,6-4-9(11)12)7-5-10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyVGRZXZPUDQXPBA-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.10
Rot. Bonds8

About 3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid

3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid (PubChem CID 22902895) has the molecular formula C10H19O5P and a molecular weight of 250.23 g/mol. Its IUPAC name is 3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid.

Molecular Properties

Compound Name3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid
PubChem CID22902895
Molecular FormulaC10H19O5P
Molecular Weight250.23 g/mol
Exact Mass250.10
IUPAC Name3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid
SMILESCCC(C)P(=O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C10H19O5P/c1-3-8(2)16(15,6-4-9(11)12)7-5-10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyVGRZXZPUDQXPBA-UHFFFAOYSA-N
XLogP2.10
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid?
The IUPAC name of 3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid (CID 22902895) is 3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid.
What is the SMILES notation for 3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid?
The canonical SMILES for 3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid is CCC(C)P(=O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid?
The InChIKey is VGRZXZPUDQXPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O5P/c1-3-8(2)16(15,6-4-9(11)12)7-5-10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid?
3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid has a molecular weight of 250.23 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(2-carboxyethyl)phosphoryl]propanoic acid is sourced from PubChem (CID 22902895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).