[3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium

C13H17NO7P+ — CID 69296366

IUPAC[3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium
SMILESO=C(O)CCC(C(=O)O)C(CNc1cccc(O)c1)[P+](=O)O
InChIInChI=1S/C13H16NO7P/c15-9-3-1-2-8(6-9)14-7-11(22(20)21)10(13(18)19)4-5-12(16)17/h1-3,6,10-11,14H,4-5,7H2,(H3-,15,16,17,18,19,20,21)/p+1
InChIKeyISHUBAWOKLFWPX-UHFFFAOYSA-O
MW330.25 g/mol
LogP1.47
Rot. Bonds9

About [3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium

[3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium (PubChem CID 69296366) has the molecular formula C13H17NO7P+ and a molecular weight of 330.25 g/mol. Its IUPAC name is [3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium
PubChem CID69296366
Molecular FormulaC13H17NO7P+
Molecular Weight330.25 g/mol
Exact Mass330.07
IUPAC Name[3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium
SMILESO=C(O)CCC(C(=O)O)C(CNc1cccc(O)c1)[P+](=O)O
InChIInChI=1S/C13H16NO7P/c15-9-3-1-2-8(6-9)14-7-11(22(20)21)10(13(18)19)4-5-12(16)17/h1-3,6,10-11,14H,4-5,7H2,(H3-,15,16,17,18,19,20,21)/p+1
InChIKeyISHUBAWOKLFWPX-UHFFFAOYSA-O
XLogP1.47
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 51.47
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

(1-anilino-3,5-dicarboxypentan-2-yl)-hydroxy-oxophosphanium
CID 69294668
[3,5-dicarboxy-1-(2-methoxyanilino)pentan-2-yl]-hydroxy-oxophosphanium
CID 69295089
(3,5-dicarboxy-1-phenylpentan-2-yl)-hydroxy-oxophosphanium
CID 70151667
(2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid
CID 25138178
2-[3-(3-hydroxyanilino)phenyl]acetic acid
CID 70009460
(2S)-2-amino-5-(3-hydroxyanilino)pentanoic acid;dihydrochloride
CID 131859895
diethyl 2-[(3-hydroxyanilino)methyl]propanedioate
CID 71327105
[3,5-dicarboxy-1-(carboxyamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium
CID 69297065
tert-butyl 2-(3-hydroxyanilino)acetate
CID 68777039
[3,5-dicarboxy-1-(dibenzylamino)-1-phenylpentan-2-yl]-hydroxy-oxophosphanium
CID 69296395
2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid
CID 22460482
2-amino-N-(3-hydroxyphenyl)-4-phenylbutanamide
CID 114927368

Frequently Asked Questions

What is the IUPAC name of [3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium?
The IUPAC name of [3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium (CID 69296366) is [3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium.
What is the SMILES notation for [3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium?
The canonical SMILES for [3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium is O=C(O)CCC(C(=O)O)C(CNc1cccc(O)c1)[P+](=O)O.
What is the InChIKey of [3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium?
The InChIKey is ISHUBAWOKLFWPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16NO7P/c15-9-3-1-2-8(6-9)14-7-11(22(20)21)10(13(18)19)4-5-12(16)17/h1-3,6,10-11,14H,4-5,7H2,(H3-,15,16,17,18,19,20,21)/p+1.
What are the key properties of [3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium?
[3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium has a molecular weight of 330.25 g/mol, XLogP of 1.47, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dicarboxy-1-(3-hydroxyanilino)pentan-2-yl]-hydroxy-oxophosphanium is sourced from PubChem (CID 69296366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).