2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid

C20H22NO8P — CID 22460640

IUPAC2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)C(Nc1ccccc1C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H22NO8P/c22-17(23)11-10-14(19(24)25)12-30(28,29)18(13-6-2-1-3-7-13)21-16-9-5-4-8-15(16)20(26)27/h1-9,14,18,21H,10-12H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyZXHSBCQVWNUROO-UHFFFAOYSA-N
MW435.37 g/mol
LogP3.33
Rot. Bonds11

About 2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid

2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 22460640) has the molecular formula C20H22NO8P and a molecular weight of 435.37 g/mol. Its IUPAC name is 2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
PubChem CID22460640
Molecular FormulaC20H22NO8P
Molecular Weight435.37 g/mol
Exact Mass435.11
IUPAC Name2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)C(Nc1ccccc1C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H22NO8P/c22-17(23)11-10-14(19(24)25)12-30(28,29)18(13-6-2-1-3-7-13)21-16-9-5-4-8-15(16)20(26)27/h1-9,14,18,21H,10-12H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyZXHSBCQVWNUROO-UHFFFAOYSA-N
XLogP3.33
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid
CID 22460593
2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460598
2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460555
2-[(3-methyl-1-phenylbutyl)amino]benzoic acid
CID 43322105
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
CID 151105625
2-[(2-methoxy-1-phenylethyl)amino]benzoic acid
CID 103463586
3-[[(S)-(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 7079116
3-[[(benzylamino)-phenylmethyl]-hydroxyphosphoryl]propanoic acid
CID 3460999
2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
CID 21338253
2-[[2-(heptan-4-ylamino)benzoyl]amino]benzoic acid
CID 139801207

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid (CID 22460640) is 2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)C(Nc1ccccc1C(=O)O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
The InChIKey is ZXHSBCQVWNUROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NO8P/c22-17(23)11-10-14(19(24)25)12-30(28,29)18(13-6-2-1-3-7-13)21-16-9-5-4-8-15(16)20(26)27/h1-9,14,18,21H,10-12H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid?
2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 435.37 g/mol, XLogP of 3.33, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 22460640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).