(2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate

C17H28N3O3+ — CID 7591635

IUPAC(2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
SMILESCc1cc(C)cc(NC(=O)C[C@@H]([NH2+]CCC[NH+](C)C)C(=O)[O-])c1
InChIInChI=1S/C17H27N3O3/c1-12-8-13(2)10-14(9-12)19-16(21)11-15(17(22)23)18-6-5-7-20(3)4/h8-10,15,18H,5-7,11H2,1-4H3,(H,19,21)(H,22,23)/p+1/t15-/m1/s1
InChIKeyKSZYGJDWPWFKCT-OAHLLOKOSA-O
MW322.43 g/mol
LogP-2.15
Rot. Bonds9

About (2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate

(2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate (PubChem CID 7591635) has the molecular formula C17H28N3O3+ and a molecular weight of 322.43 g/mol. Its IUPAC name is (2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
PubChem CID7591635
Molecular FormulaC17H28N3O3+
Molecular Weight322.43 g/mol
Exact Mass322.21
IUPAC Name(2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
SMILESCc1cc(C)cc(NC(=O)C[C@@H]([NH2+]CCC[NH+](C)C)C(=O)[O-])c1
InChIInChI=1S/C17H27N3O3/c1-12-8-13(2)10-14(9-12)19-16(21)11-15(17(22)23)18-6-5-7-20(3)4/h8-10,15,18H,5-7,11H2,1-4H3,(H,19,21)(H,22,23)/p+1/t15-/m1/s1
InChIKeyKSZYGJDWPWFKCT-OAHLLOKOSA-O
XLogP-2.15
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 5-2.15
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)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591364
(2R)-4-(3,5-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591656
(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7591646
(2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7592556
(2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 7592997
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871
(2R)-4-(3,5-dimethylanilino)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate
CID 7166295
(2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592192
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591210
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978
(2S)-4-(3-chloro-4-methylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591756

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate (CID 7591635) is (2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate is Cc1cc(C)cc(NC(=O)C[C@@H]([NH2+]CCC[NH+](C)C)C(=O)[O-])c1.
What is the InChIKey of (2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The InChIKey is KSZYGJDWPWFKCT-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H27N3O3/c1-12-8-13(2)10-14(9-12)19-16(21)11-15(17(22)23)18-6-5-7-20(3)4/h8-10,15,18H,5-7,11H2,1-4H3,(H,19,21)(H,22,23)/p+1/t15-/m1/s1.
What are the key properties of (2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate?
(2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate has a molecular weight of 322.43 g/mol, XLogP of -2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7591635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).