(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate

C16H26N3O4+ — CID 7591216

IUPAC(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate
SMILES[NH3+]CCCCCC[NH2+][C@H](CC(=O)Nc1cccc(O)c1)C(=O)[O-]
InChIInChI=1S/C16H25N3O4/c17-8-3-1-2-4-9-18-14(16(22)23)11-15(21)19-12-6-5-7-13(20)10-12/h5-7,10,14,18,20H,1-4,8-9,11,17H2,(H,19,21)(H,22,23)/p+1/t14-/m1/s1
InChIKeyFQRDSUFMHWJXLH-CQSZACIVSA-O
MW324.40 g/mol
LogP-1.79
Rot. Bonds11

About (2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate

(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate (PubChem CID 7591216) has the molecular formula C16H26N3O4+ and a molecular weight of 324.40 g/mol. Its IUPAC name is (2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate
PubChem CID7591216
Molecular FormulaC16H26N3O4+
Molecular Weight324.40 g/mol
Exact Mass324.19
IUPAC Name(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate
SMILES[NH3+]CCCCCC[NH2+][C@H](CC(=O)Nc1cccc(O)c1)C(=O)[O-]
InChIInChI=1S/C16H25N3O4/c17-8-3-1-2-4-9-18-14(16(22)23)11-15(21)19-12-6-5-7-13(20)10-12/h5-7,10,14,18,20H,1-4,8-9,11,17H2,(H,19,21)(H,22,23)/p+1/t14-/m1/s1
InChIKeyFQRDSUFMHWJXLH-CQSZACIVSA-O
XLogP-1.79
TPSA133.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871
(2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591210
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590942
(2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7591218
(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
CID 7591286
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate
CID 7592198
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate
CID 7591810
(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590938
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7165983
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592214

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate (CID 7591216) is (2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate is [NH3+]CCCCCC[NH2+][C@H](CC(=O)Nc1cccc(O)c1)C(=O)[O-].
What is the InChIKey of (2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate?
The InChIKey is FQRDSUFMHWJXLH-CQSZACIVSA-O. The full InChI is InChI=1S/C16H25N3O4/c17-8-3-1-2-4-9-18-14(16(22)23)11-15(21)19-12-6-5-7-13(20)10-12/h5-7,10,14,18,20H,1-4,8-9,11,17H2,(H,19,21)(H,22,23)/p+1/t14-/m1/s1.
What are the key properties of (2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate?
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate has a molecular weight of 324.40 g/mol, XLogP of -1.79, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate is sourced from PubChem (CID 7591216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).