2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid

C20H24NO6P — CID 22460593

IUPAC2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid
SMILESCc1ccccc1NC(c1ccccc1)P(=O)(O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H24NO6P/c1-14-7-5-6-10-17(14)21-19(15-8-3-2-4-9-15)28(26,27)13-16(20(24)25)11-12-18(22)23/h2-10,16,19,21H,11-13H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyINIHFOXXFYRMHR-UHFFFAOYSA-N
MW405.39 g/mol
LogP3.94
Rot. Bonds10

About 2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid

2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid (PubChem CID 22460593) has the molecular formula C20H24NO6P and a molecular weight of 405.39 g/mol. Its IUPAC name is 2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid
PubChem CID22460593
Molecular FormulaC20H24NO6P
Molecular Weight405.39 g/mol
Exact Mass405.13
IUPAC Name2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid
SMILESCc1ccccc1NC(c1ccccc1)P(=O)(O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H24NO6P/c1-14-7-5-6-10-17(14)21-19(15-8-3-2-4-9-15)28(26,27)13-16(20(24)25)11-12-18(22)23/h2-10,16,19,21H,11-13H2,1H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyINIHFOXXFYRMHR-UHFFFAOYSA-N
XLogP3.94
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.94
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

2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460516
2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460640
2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460598
2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid
CID 54106735
2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460555
3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 7079116
3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 3460999
N-[3-(2-methylanilino)-3-phenylpropyl]benzamide
CID 20504938
2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
CID 151105625
2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
CID 21338253
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697
(1S,2S)-N,N'-bis(2-methylphenyl)-1,2-diphenylethane-1,2-diamine
CID 134874635

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid (CID 22460593) is 2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid is Cc1ccccc1NC(c1ccccc1)P(=O)(O)CC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid?
The InChIKey is INIHFOXXFYRMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO6P/c1-14-7-5-6-10-17(14)21-19(15-8-3-2-4-9-15)28(26,27)13-16(20(24)25)11-12-18(22)23/h2-10,16,19,21H,11-13H2,1H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid?
2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid has a molecular weight of 405.39 g/mol, XLogP of 3.94, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 22460593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).