(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate

C15H25N4O3+ — CID 7591286

IUPAC(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
SMILESCN(C)c1ccc(NC(=O)C[C@H]([NH2+]CCC[NH3+])C(=O)[O-])cc1
InChIInChI=1S/C15H24N4O3/c1-19(2)12-6-4-11(5-7-12)18-14(20)10-13(15(21)22)17-9-3-8-16/h4-7,13,17H,3,8-10,16H2,1-2H3,(H,18,20)(H,21,22)/p+1/t13-/m0/s1
InChIKeyFMIFWTAJQUOATK-ZDUSSCGKSA-O
MW309.39 g/mol
LogP-2.60
Rot. Bonds9

About (2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate

(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate (PubChem CID 7591286) has the molecular formula C15H25N4O3+ and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
PubChem CID7591286
Molecular FormulaC15H25N4O3+
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Name(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
SMILESCN(C)c1ccc(NC(=O)C[C@H]([NH2+]CCC[NH3+])C(=O)[O-])cc1
InChIInChI=1S/C15H24N4O3/c1-19(2)12-6-4-11(5-7-12)18-14(20)10-13(15(21)22)17-9-3-8-16/h4-7,13,17H,3,8-10,16H2,1-2H3,(H,18,20)(H,21,22)/p+1/t13-/m0/s1
InChIKeyFMIFWTAJQUOATK-ZDUSSCGKSA-O
XLogP-2.60
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 5-2.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978
(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590938
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590942
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592214
(2S)-2-(2-azaniumylethylazaniumyl)-4-(4-nitroanilino)-4-oxobutanoate
CID 7592212
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloro-3-nitroanilino)-4-oxobutanoate
CID 7592198
(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591364
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate
CID 7591216
4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate
CID 6914887
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate?
The IUPAC name of (2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate (CID 7591286) is (2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate.
What is the SMILES notation for (2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate?
The canonical SMILES for (2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate is CN(C)c1ccc(NC(=O)C[C@H]([NH2+]CCC[NH3+])C(=O)[O-])cc1.
What is the InChIKey of (2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate?
The InChIKey is FMIFWTAJQUOATK-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H24N4O3/c1-19(2)12-6-4-11(5-7-12)18-14(20)10-13(15(21)22)17-9-3-8-16/h4-7,13,17H,3,8-10,16H2,1-2H3,(H,18,20)(H,21,22)/p+1/t13-/m0/s1.
What are the key properties of (2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate?
(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate has a molecular weight of 309.39 g/mol, XLogP of -2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate is sourced from PubChem (CID 7591286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).