4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid

C15H27O6P — CID 90308708

IUPAC4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid
SMILESCC(CCP(CCC(C)C(=O)O)CCC(C)C(=O)O)C(=O)O
InChIInChI=1S/C15H27O6P/c1-10(13(16)17)4-7-22(8-5-11(2)14(18)19)9-6-12(3)15(20)21/h10-12H,4-9H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyIDHHIGCCDDSMHH-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.80
Rot. Bonds12

About 4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid

4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid (PubChem CID 90308708) has the molecular formula C15H27O6P and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid
PubChem CID90308708
Molecular FormulaC15H27O6P
Molecular Weight334.35 g/mol
Exact Mass334.15
IUPAC Name4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid
SMILESCC(CCP(CCC(C)C(=O)O)CCC(C)C(=O)O)C(=O)O
InChIInChI=1S/C15H27O6P/c1-10(13(16)17)4-7-22(8-5-11(2)14(18)19)9-6-12(3)15(20)21/h10-12H,4-9H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyIDHHIGCCDDSMHH-UHFFFAOYSA-N
XLogP2.80
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxy-2-methylhexanoic acid
CID 19873756
4-amino-2-methylbutanoic acid
CID 3759025
CID 159174397
CID 159174397
(2S)-4-fluoro-2-methylbutanoic acid
CID 89258003
6-hydroxy-2,5-dimethylhept-6-enoic acid
CID 88859921
4-hydroxy-2-methylbutanoic acid;hydrochloride
CID 90219221
2-methyl-4-phenylbutanoic acid
CID 66896591
(2S,6S)-6-amino-2-methylheptanoic acid
CID 93493350
calcium;hydride;2-methylpentanedioic acid
CID 173414295
2,9-dimethyldecanoic acid
CID 22251838
2,11-dimethyldodecanoic acid
CID 22251841
2-methyl-4-phosphorosobutanoic acid
CID 56613842

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid?
The IUPAC name of 4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid (CID 90308708) is 4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid?
The canonical SMILES for 4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid is CC(CCP(CCC(C)C(=O)O)CCC(C)C(=O)O)C(=O)O.
What is the InChIKey of 4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid?
The InChIKey is IDHHIGCCDDSMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27O6P/c1-10(13(16)17)4-7-22(8-5-11(2)14(18)19)9-6-12(3)15(20)21/h10-12H,4-9H2,1-3H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid?
4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid has a molecular weight of 334.35 g/mol, XLogP of 2.80, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-carboxybutyl)phosphanyl]-2-methylbutanoic acid is sourced from PubChem (CID 90308708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).