5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid

C20H24NO6P — CID 102094096

IUPAC5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid
SMILESCC(OP(=O)(O)Cc1ccc(NC(=O)CCCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C20H24NO6P/c1-15(17-6-3-2-4-7-17)27-28(25,26)14-16-10-12-18(13-11-16)21-19(22)8-5-9-20(23)24/h2-4,6-7,10-13,15H,5,8-9,14H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyNIKDXHHTKSSFLZ-UHFFFAOYSA-N
MW405.39 g/mol
LogP4.34
Rot. Bonds10

About 5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid

5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid (PubChem CID 102094096) has the molecular formula C20H24NO6P and a molecular weight of 405.39 g/mol. Its IUPAC name is 5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid
PubChem CID102094096
Molecular FormulaC20H24NO6P
Molecular Weight405.39 g/mol
Exact Mass405.13
IUPAC Name5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid
SMILESCC(OP(=O)(O)Cc1ccc(NC(=O)CCCC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C20H24NO6P/c1-15(17-6-3-2-4-7-17)27-28(25,26)14-16-10-12-18(13-11-16)21-19(22)8-5-9-20(23)24/h2-4,6-7,10-13,15H,5,8-9,14H2,1H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyNIKDXHHTKSSFLZ-UHFFFAOYSA-N
XLogP4.34
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 54.34
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

(4-acetamidophenyl)methyl-[(1S)-1-phenylethoxy]phosphinate
CID 5289359
4-[4-(4-phenylpentanoylamino)phenyl]butanoic acid
CID 23404985
5-[4-(carboxymethyl)anilino]-5-oxopentanoic acid
CID 756962
11-anilino-11-oxoundecanoic acid
CID 150341840
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
5-(4-butan-2-yloxyanilino)-5-oxopentanoic acid
CID 17160602
5-(4-methylsulfonylanilino)-5-oxopentanoic acid
CID 43397158
8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid
CID 57326777
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302
5-[4-(butan-2-ylcarbamoyl)anilino]-5-oxopentanoic acid
CID 17201277
2-[2-[4-(4-carboxybutanoylamino)phenyl]-1-hydroxyethyl]benzoic acid
CID 14858797

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid (CID 102094096) is 5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid is CC(OP(=O)(O)Cc1ccc(NC(=O)CCCC(=O)O)cc1)c1ccccc1.
What is the InChIKey of 5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid?
The InChIKey is NIKDXHHTKSSFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO6P/c1-15(17-6-3-2-4-7-17)27-28(25,26)14-16-10-12-18(13-11-16)21-19(22)8-5-9-20(23)24/h2-4,6-7,10-13,15H,5,8-9,14H2,1H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid?
5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid has a molecular weight of 405.39 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[hydroxy(1-phenylethoxy)phosphoryl]methyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 102094096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).