2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid

C17H23O7P — CID 139457437

IUPAC2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(O)CC(CCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C17H23O7P/c18-15(19)9-8-14(17(22)23)11-25(24)10-13(16(20)21)7-6-12-4-2-1-3-5-12/h1-5,13-14,24H,6-11H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyPUSUTGKYHFWUSA-UHFFFAOYSA-N
MW370.34 g/mol
LogP2.27
Rot. Bonds12

About 2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid

2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid (PubChem CID 139457437) has the molecular formula C17H23O7P and a molecular weight of 370.34 g/mol. Its IUPAC name is 2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid
PubChem CID139457437
Molecular FormulaC17H23O7P
Molecular Weight370.34 g/mol
Exact Mass370.12
IUPAC Name2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(O)CC(CCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C17H23O7P/c18-15(19)9-8-14(17(22)23)11-25(24)10-13(16(20)21)7-6-12-4-2-1-3-5-12/h1-5,13-14,24H,6-11H2,(H,18,19)(H,20,21)(H,22,23)
InChIKeyPUSUTGKYHFWUSA-UHFFFAOYSA-N
XLogP2.27
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 124707867
2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid
CID 123658144
(2S)-2-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70074227
4-(2-carboxyethylcarbamoyl)-6-phenyl-2-(2-phenylethyl)hexanoic acid
CID 14557712
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
4-amino-4-oxo-2-(2-phenylethyl)butanoic acid
CID 67288843
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
2-[2-(9H-carbazol-1-yl)ethyl]pentanedioic acid
CID 67896134
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
(2S)-2-[[benzyl(hydroxy)phosphanyl]amino]pentanedioic acid
CID 141452800
lanthanum;3-phenylpropanoic acid
CID 174887955
4-amino-5-(benzylamino)-5-oxopentanoic acid
CID 64895002

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid?
The IUPAC name of 2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid (CID 139457437) is 2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid is O=C(O)CCC(CP(O)CC(CCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid?
The InChIKey is PUSUTGKYHFWUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23O7P/c18-15(19)9-8-14(17(22)23)11-25(24)10-13(16(20)21)7-6-12-4-2-1-3-5-12/h1-5,13-14,24H,6-11H2,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid?
2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid has a molecular weight of 370.34 g/mol, XLogP of 2.27, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid is sourced from PubChem (CID 139457437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).