(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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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).