(1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium

C13H17NO6P+ — CID 69294668

IUPAC(1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium
SMILESO=C(O)CCC(C(=O)O)C(CNc1ccccc1)[P+](=O)O
InChIInChI=1S/C13H16NO6P/c15-12(16)7-6-10(13(17)18)11(21(19)20)8-14-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H2-,15,16,17,18,19,20)/p+1
InChIKeyYWEFNNILFZFTDH-UHFFFAOYSA-O
MW314.25 g/mol
LogP1.77
Rot. Bonds9

About (1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium

(1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium (PubChem CID 69294668) has the molecular formula C13H17NO6P+ and a molecular weight of 314.25 g/mol. Its IUPAC name is (1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium.

Molecular Properties

Compound Name(1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium
PubChem CID69294668
Molecular FormulaC13H17NO6P+
Molecular Weight314.25 g/mol
Exact Mass314.08
IUPAC Name(1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium
SMILESO=C(O)CCC(C(=O)O)C(CNc1ccccc1)[P+](=O)O
InChIInChI=1S/C13H16NO6P/c15-12(16)7-6-10(13(17)18)11(21(19)20)8-14-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H2-,15,16,17,18,19,20)/p+1
InChIKeyYWEFNNILFZFTDH-UHFFFAOYSA-O
XLogP1.77
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 51.77
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

[3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium
CID 69296366
[3,5-dicarboxy-1-(2-methoxyanilino)pentan-2-yl]-hydroxy-oxophosphanium
CID 69295089
(3,5-dicarboxy-1-phenylpentan-2-yl)-hydroxy-oxophosphanium
CID 70151667
2-(anilinomethyl)heptanedioic acid
CID 69471312
[3,5-dicarboxy-1-(carboxyamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium
CID 69297065
3-amino-2-(anilinomethyl)butanoic acid
CID 22626953
[3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium
CID 69296395
3-(4-anilinoanilino)propanoic acid
CID 54336200
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
(2S)-2-[[benzyl(hydroxy)phosphanyl]amino]pentanedioic acid
CID 141452800
5-anilinopentanoic acid
CID 28972030
(4S)-4-tert-butylsulfonyl-4-phenylbutanoic acid
CID 67797417

Frequently Asked Questions

What is the IUPAC name of (1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium?
The IUPAC name of (1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium (CID 69294668) is (1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium.
What is the SMILES notation for (1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium?
The canonical SMILES for (1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium is O=C(O)CCC(C(=O)O)C(CNc1ccccc1)[P+](=O)O.
What is the InChIKey of (1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium?
The InChIKey is YWEFNNILFZFTDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16NO6P/c15-12(16)7-6-10(13(17)18)11(21(19)20)8-14-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H2-,15,16,17,18,19,20)/p+1.
What are the key properties of (1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium?
(1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium has a molecular weight of 314.25 g/mol, XLogP of 1.77, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium is sourced from PubChem (CID 69294668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).