2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid

C15H22NO5P — CID 21338253

IUPAC2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
SMILESCP(=O)(CNCc1ccccc1)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H22NO5P/c1-22(21,10-13(15(19)20)7-8-14(17)18)11-16-9-12-5-3-2-4-6-12/h2-6,13,16H,7-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyAWUIDRIQEGLEBU-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.29
Rot. Bonds10

About 2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid

2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid (PubChem CID 21338253) has the molecular formula C15H22NO5P and a molecular weight of 327.32 g/mol. Its IUPAC name is 2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
PubChem CID21338253
Molecular FormulaC15H22NO5P
Molecular Weight327.32 g/mol
Exact Mass327.12
IUPAC Name2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
SMILESCP(=O)(CNCc1ccccc1)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C15H22NO5P/c1-22(21,10-13(15(19)20)7-8-14(17)18)11-16-9-12-5-3-2-4-6-12/h2-6,13,16H,7-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyAWUIDRIQEGLEBU-UHFFFAOYSA-N
XLogP2.29
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460555
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid
CID 22460482
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697
2-[[hydroxy-[(3-nitroanilino)methyl]phosphoryl]methyl]pentanedioic acid
CID 22460636
2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid
CID 22466181
2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 142037529
2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
CID 151105625
2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid
CID 54106735
4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
4-(2-carboxyethylcarbamoyl)-6-phenyl-2-(2-phenylethyl)hexanoic acid
CID 14557712
2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid
CID 22460593

Frequently Asked Questions

What is the IUPAC name of 2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid (CID 21338253) is 2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid is CP(=O)(CNCc1ccccc1)CC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid?
The InChIKey is AWUIDRIQEGLEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO5P/c1-22(21,10-13(15(19)20)7-8-14(17)18)11-16-9-12-5-3-2-4-6-12/h2-6,13,16H,7-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid?
2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid has a molecular weight of 327.32 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 21338253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).