(2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride

C18H23ClN4O3 — CID 138399379

IUPAC(2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride
SMILESC[N+](C)(C)c1ccc(/N=N/c2cc(C[C@H](N)C(=O)[O-])ccc2O)cc1.Cl
InChIInChI=1S/C18H22N4O3.ClH/c1-22(2,3)14-7-5-13(6-8-14)20-21-16-11-12(4-9-17(16)23)10-15(19)18(24)25;/h4-9,11,15H,10,19H2,1-3H3,(H-,20,23,24,25);1H/t15-;/m0./s1
InChIKeyXEKVBIXIBCYLRT-RSAXXLAASA-N
MW378.86 g/mol
LogP2.05
Rot. Bonds6

About (2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride

(2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride (PubChem CID 138399379) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride
PubChem CID138399379
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name(2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride
SMILESC[N+](C)(C)c1ccc(/N=N/c2cc(C[C@H](N)C(=O)[O-])ccc2O)cc1.Cl
InChIInChI=1S/C18H22N4O3.ClH/c1-22(2,3)14-7-5-13(6-8-14)20-21-16-11-12(4-9-17(16)23)10-15(19)18(24)25;/h4-9,11,15H,10,19H2,1-3H3,(H-,20,23,24,25);1H/t15-;/m0./s1
InChIKeyXEKVBIXIBCYLRT-RSAXXLAASA-N
XLogP2.05
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxyphenyl)-2-(trimethylazaniumyl)propanoate
CID 162806885
tris((2S)-2-amino-3-(4-hydroxyphenyl)propanoate);gold(3+)
CID 173365455
4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoic acid
CID 137350178
2-amino-3-(3-hydroxyphenyl)propanoate
CID 22492054
2-amino-3-(4-hydroxyphenyl)propanoate;2-hydroxyethyl(trimethyl)azanium
CID 70307313
ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane
CID 167695268
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate
CID 76763815
2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 174295811
1-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]ethanone
CID 3514586
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
2-amino-3-(4-hydroxy-3-methylphenyl)propanamide
CID 90701123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride (CID 138399379) is (2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride is C[N+](C)(C)c1ccc(/N=N/c2cc(C[C@H](N)C(=O)[O-])ccc2O)cc1.Cl.
What is the InChIKey of (2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride?
The InChIKey is XEKVBIXIBCYLRT-RSAXXLAASA-N. The full InChI is InChI=1S/C18H22N4O3.ClH/c1-22(2,3)14-7-5-13(6-8-14)20-21-16-11-12(4-9-17(16)23)10-15(19)18(24)25;/h4-9,11,15H,10,19H2,1-3H3,(H-,20,23,24,25);1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride?
(2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride has a molecular weight of 378.86 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 138399379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).