(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate

C14H19BrN2O4 — CID 7422244

IUPAC(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
SMILESCOCCC[NH2+][C@H](CC(=O)Nc1ccccc1Br)C(=O)[O-]
InChIInChI=1S/C14H19BrN2O4/c1-21-8-4-7-16-12(14(19)20)9-13(18)17-11-6-3-2-5-10(11)15/h2-3,5-6,12,16H,4,7-9H2,1H3,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeyGNANTKKRTXZWLW-GFCCVEGCSA-N
MW359.22 g/mol
LogP-0.50
Rot. Bonds9

About (2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate

(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate (PubChem CID 7422244) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is (2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
PubChem CID7422244
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
SMILESCOCCC[NH2+][C@H](CC(=O)Nc1ccccc1Br)C(=O)[O-]
InChIInChI=1S/C14H19BrN2O4/c1-21-8-4-7-16-12(14(19)20)9-13(18)17-11-6-3-2-5-10(11)15/h2-3,5-6,12,16H,4,7-9H2,1H3,(H,17,18)(H,19,20)/t12-/m1/s1
InChIKeyGNANTKKRTXZWLW-GFCCVEGCSA-N
XLogP-0.50
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592128
(2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
CID 7591531
(2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
CID 7592142
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
CID 7592446
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
(2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422090
(2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
CID 7591726
(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591554
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
CID 7590886
(2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7590876
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate
CID 7591810
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate?
The IUPAC name of (2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate (CID 7422244) is (2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate?
The canonical SMILES for (2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate is COCCC[NH2+][C@H](CC(=O)Nc1ccccc1Br)C(=O)[O-].
What is the InChIKey of (2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate?
The InChIKey is GNANTKKRTXZWLW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-21-8-4-7-16-12(14(19)20)9-13(18)17-11-6-3-2-5-10(11)15/h2-3,5-6,12,16H,4,7-9H2,1H3,(H,17,18)(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate?
(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate has a molecular weight of 359.22 g/mol, XLogP of -0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 7422244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).