(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate

C20H34N3O3+ — CID 7590942

IUPAC(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
SMILESCCCCc1ccc(NC(=O)C[C@@H]([NH2+]CCCCCC[NH3+])C(=O)[O-])cc1
InChIInChI=1S/C20H33N3O3/c1-2-3-8-16-9-11-17(12-10-16)23-19(24)15-18(20(25)26)22-14-7-5-4-6-13-21/h9-12,18,22H,2-8,13-15,21H2,1H3,(H,23,24)(H,25,26)/p+1/t18-/m1/s1
InChIKeyWSFDMZGCPSASAS-GOSISDBHSA-O
MW364.51 g/mol
LogP-0.16
Rot. Bonds14

About (2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate

(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate (PubChem CID 7590942) has the molecular formula C20H34N3O3+ and a molecular weight of 364.51 g/mol. Its IUPAC name is (2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
PubChem CID7590942
Molecular FormulaC20H34N3O3+
Molecular Weight364.51 g/mol
Exact Mass364.26
IUPAC Name(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
SMILESCCCCc1ccc(NC(=O)C[C@@H]([NH2+]CCCCCC[NH3+])C(=O)[O-])cc1
InChIInChI=1S/C20H33N3O3/c1-2-3-8-16-9-11-17(12-10-16)23-19(24)15-18(20(25)26)22-14-7-5-4-6-13-21/h9-12,18,22H,2-8,13-15,21H2,1H3,(H,23,24)(H,25,26)/p+1/t18-/m1/s1
InChIKeyWSFDMZGCPSASAS-GOSISDBHSA-O
XLogP-0.16
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590938
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
CID 7591286
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate
CID 7591216
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592214
(2S)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592212
(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591364
(2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate
CID 7591473

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate (CID 7590942) is (2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate is CCCCc1ccc(NC(=O)C[C@@H]([NH2+]CCCCCC[NH3+])C(=O)[O-])cc1.
What is the InChIKey of (2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate?
The InChIKey is WSFDMZGCPSASAS-GOSISDBHSA-O. The full InChI is InChI=1S/C20H33N3O3/c1-2-3-8-16-9-11-17(12-10-16)23-19(24)15-18(20(25)26)22-14-7-5-4-6-13-21/h9-12,18,22H,2-8,13-15,21H2,1H3,(H,23,24)(H,25,26)/p+1/t18-/m1/s1.
What are the key properties of (2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate?
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate has a molecular weight of 364.51 g/mol, XLogP of -0.16, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate is sourced from PubChem (CID 7590942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).