(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate

C17H27N4O4+ — CID 7591364

IUPAC(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
SMILESCC(=O)Nc1ccc(NC(=O)C[C@@H]([NH2+]CCC[NH+](C)C)C(=O)[O-])cc1
InChIInChI=1S/C17H26N4O4/c1-12(22)19-13-5-7-14(8-6-13)20-16(23)11-15(17(24)25)18-9-4-10-21(2)3/h5-8,15,18H,4,9-11H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/p+1/t15-/m1/s1
InChIKeyGKLQPBGWKKJCDJ-OAHLLOKOSA-O
MW351.43 g/mol
LogP-2.81
Rot. Bonds10

About (2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate

(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate (PubChem CID 7591364) has the molecular formula C17H27N4O4+ and a molecular weight of 351.43 g/mol. Its IUPAC name is (2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
PubChem CID7591364
Molecular FormulaC17H27N4O4+
Molecular Weight351.43 g/mol
Exact Mass351.20
IUPAC Name(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
SMILESCC(=O)Nc1ccc(NC(=O)C[C@@H]([NH2+]CCC[NH+](C)C)C(=O)[O-])cc1
InChIInChI=1S/C17H26N4O4/c1-12(22)19-13-5-7-14(8-6-13)20-16(23)11-15(17(24)25)18-9-4-10-21(2)3/h5-8,15,18H,4,9-11H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/p+1/t15-/m1/s1
InChIKeyGKLQPBGWKKJCDJ-OAHLLOKOSA-O
XLogP-2.81
TPSA119.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 5-2.81
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)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591635
(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
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978
(2S)-2-(3-azaniumylpropylazaniumyl)-4-[4-(dimethylamino)anilino]-4-oxobutanoate
CID 7591286
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
(2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592192
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate
CID 7591473
(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590938
(2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422090

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate (CID 7591364) is (2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate is CC(=O)Nc1ccc(NC(=O)C[C@@H]([NH2+]CCC[NH+](C)C)C(=O)[O-])cc1.
What is the InChIKey of (2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The InChIKey is GKLQPBGWKKJCDJ-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H26N4O4/c1-12(22)19-13-5-7-14(8-6-13)20-16(23)11-15(17(24)25)18-9-4-10-21(2)3/h5-8,15,18H,4,9-11H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)/p+1/t15-/m1/s1.
What are the key properties of (2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate?
(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate has a molecular weight of 351.43 g/mol, XLogP of -2.81, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7591364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).