[5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium

C9H9NO7P2 — CID 175570142

IUPAC[5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium
SMILESNC(Cc1cc([P+](=O)[O-])c(O)c([P+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C9H9NO7P2/c10-5(9(12)13)1-4-2-6(18(14)15)8(11)7(3-4)19(16)17/h2-3,5,11H,1,10H2,(H,12,13)
InChIKeyIGUBVUACFCWWBB-UHFFFAOYSA-N
MW305.12 g/mol
LogP-2.20
Rot. Bonds5

About [5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium

[5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium (PubChem CID 175570142) has the molecular formula C9H9NO7P2 and a molecular weight of 305.12 g/mol. Its IUPAC name is [5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium.

Molecular Properties

Compound Name[5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium
PubChem CID175570142
Molecular FormulaC9H9NO7P2
Molecular Weight305.12 g/mol
Exact Mass304.99
IUPAC Name[5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium
SMILESNC(Cc1cc([P+](=O)[O-])c(O)c([P+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C9H9NO7P2/c10-5(9(12)13)1-4-2-6(18(14)15)8(11)7(3-4)19(16)17/h2-3,5,11H,1,10H2,(H,12,13)
InChIKeyIGUBVUACFCWWBB-UHFFFAOYSA-N
XLogP-2.20
TPSA163.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 5-2.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid
CID 57367824
2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325
4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate
CID 102445950
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246
(2S)-2-amino-3-phenylpropanoic acid;dihydroxy(oxo)phosphanium
CID 159490168
2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
CID 11380226
2-amino-3-(3-ethyl-5-hydroxyphenyl)propanoic acid
CID 117298569
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
CID 170692685
(2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid
CID 139968561

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium?
The IUPAC name of [5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium (CID 175570142) is [5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium.
What is the SMILES notation for [5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium?
The canonical SMILES for [5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium is NC(Cc1cc([P+](=O)[O-])c(O)c([P+](=O)[O-])c1)C(=O)O.
What is the InChIKey of [5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium?
The InChIKey is IGUBVUACFCWWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO7P2/c10-5(9(12)13)1-4-2-6(18(14)15)8(11)7(3-4)19(16)17/h2-3,5,11H,1,10H2,(H,12,13).
What are the key properties of [5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium?
[5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium has a molecular weight of 305.12 g/mol, XLogP of -2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium is sourced from PubChem (CID 175570142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).