2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C22H31N5O8P+ — CID 174295811

IUPAC2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)Oc1ccc(/N=N/c2cc(C[C@H](NC(=O)CN)C(=O)O)ccc2O)cc1
InChIInChI=1S/C22H30N5O8P/c1-27(2,3)10-11-34-36(32,33)35-17-7-5-16(6-8-17)25-26-18-12-15(4-9-20(18)28)13-19(22(30)31)24-21(29)14-23/h4-9,12,19H,10-11,13-14,23H2,1-3H3,(H3-,24,25,28,29,30,31,32,33)/p+1/t19-/m0/s1
InChIKeyQGFMSFULWNHXOY-IBGZPJMESA-O
MW524.49 g/mol
LogP2.08
Rot. Bonds13

About 2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 174295811) has the molecular formula C22H31N5O8P+ and a molecular weight of 524.49 g/mol. Its IUPAC name is 2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID174295811
Molecular FormulaC22H31N5O8P+
Molecular Weight524.49 g/mol
Exact Mass524.19
IUPAC Name2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)Oc1ccc(/N=N/c2cc(C[C@H](NC(=O)CN)C(=O)O)ccc2O)cc1
InChIInChI=1S/C22H30N5O8P/c1-27(2,3)10-11-34-36(32,33)35-17-7-5-16(6-8-17)25-26-18-12-15(4-9-20(18)28)13-19(22(30)31)24-21(29)14-23/h4-9,12,19H,10-11,13-14,23H2,1-3H3,(H3-,24,25,28,29,30,31,32,33)/p+1/t19-/m0/s1
InChIKeyQGFMSFULWNHXOY-IBGZPJMESA-O
XLogP2.08
TPSA193.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid
CID 143425304
[4-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 71615230
(2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride
CID 138399379
(2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 54024134
2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid
CID 135860177
ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane
CID 167695268
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
2-[(2-aminoacetyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 140933508
(2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 54553136
2-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59153663
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoic acid
CID 53349741
4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoic acid
CID 137350178

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 174295811) is 2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)Oc1ccc(/N=N/c2cc(C[C@H](NC(=O)CN)C(=O)O)ccc2O)cc1.
What is the InChIKey of 2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is QGFMSFULWNHXOY-IBGZPJMESA-O. The full InChI is InChI=1S/C22H30N5O8P/c1-27(2,3)10-11-34-36(32,33)35-17-7-5-16(6-8-17)25-26-18-12-15(4-9-20(18)28)13-19(22(30)31)24-21(29)14-23/h4-9,12,19H,10-11,13-14,23H2,1-3H3,(H3-,24,25,28,29,30,31,32,33)/p+1/t19-/m0/s1.
What are the key properties of 2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 524.49 g/mol, XLogP of 2.08, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 174295811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).